Design, synthesis, modeling studies and biological evaluation of thiazolidine derivatives containing pyrazole core as potential anti-diabetic PPAR-γ agonists and anti-inflammatory COX-2 selective inhibitors

Khaled R.A. Abdellatifa,b,⁎, Wael A.A. Fadalya, Gehan M. Kamelc, Yaseen A.M.M. Elshaierd,Mohammed A. El-Magde
Pharmaceutical Organic Chemistry Department, Faculty of Pharmacy, Beni-Suef University, Beni-Suef, Egypt
Pharmaceutical Sciences Department, Ibn Sina National College for Medical Studies, Jeddah 21418, Saudi Arabia
Pharmacology Department, Faculty of Veterinary, Cairo University, Cairo, Egypt
Pharmaceutical Organic Chemistry Department, Faculty of Pharmacy, Al-Azhar University, Assuit 71524, Egypt
Anatomy Department, Faculty of Veterinary Medicine, Kafrelshiekh University, Kafrelshiekh, 33516, Egypt

 

1. Introduction
Diabetes is the most serious life style disorder metabolic disease that attacks the world at an alarming wide spread rate. It is categorized as Type-I and Type-II which occurred due to insulin resistance in body tissues and its occurrence is aided by several factors such as obesity, stress, diet and lack of physical activity [1]. Thiazolidin-4-one ring system [2,3] and thiazolidindione s (TZDs, glitazones) have been widely used for management of Type-II diabetes mellitus [4]. TZDs, agonists of the peroxisome proliferator activated receptor-γ (PPAR-γ), [5–8] are kind of anti-hyperglycemic agents that reduce insulin resistance and improve insulin action thereby keeping normoglycemia and potentially preserving β-cell function [9–14]. Recently, TZDs are considered also to have a role in the treatment of some inflammatory diseases [15]. There is an increasing evidence that inflammation is responsible for the pathogenesis of diabetes and associated complications [16,17]. Therefore, drugs with anti-inflammatory properties such as TZDs can possibly decrease the risk of developing diabetes and diabetes-induced inflamed problems. Pioglitazone (1), rosiglitazone (2) and troglitazone (3) (Fig. 1) are common clinical agents from TZDs act as anti-diabetic by enhancing insulin sensitivity in liver, muscles and fat tissues and by counteracting insulin resistance.

PPAR-γ is a member of nuclear receptors super family that regulate the expression of gene included in lipid and glucose metabolism [22–24]. PAR-γ is involved in the regulation of immune and anti-in flammatory response through modulation of macrophage activation and repression of pro-inflammatory genes, such as iNOS and cyclooxygenase (COX) resulting in inhibition of expression of cytokines and nuclear factor kappa-B (NFkB) pathway that have been found to play a critical role in the development of micro-vascular diabetic complications, including nephropathy, the main cause of diabetes-induced renal failure [25–28].

 

On the other hand, non-steroidal anti-inflammatory drugs (NSAIDs) are among the most widely used therapeutics through their anti-inflammatory, antipyretic and analgesic activities [29]. Selective inhibition of the inducible cyclooxygenase-2 (COX-2) isozyme in the periphery provided a useful drug design concept that resulted in the development of effective anti-inflammatory (AI) drugs that were devoid of adverse gastrointestinal ulcerogenicity commonly accompanied the use of NSAIDs [30]. Coxibs, one of the most common selective COX-2 inhibitors, are diarylheterocycles in which two vicinal aryl moieties are attached to a central five-membered ring as pyrazole in celecoxib (4) [31] and furanone in rofecoxib (5) [32]. Also, one of the two aryl rings is substituted at para position with one COX-2 pharmacophoric moiety either aminosulfonyl (SO2NH2) or methanesulfonyl (SO2CH3) moiety (Fig. 1).

 

Molecular hybridization, one of the most efficient strategies in the drug design medicinal chemistry, is based on the combination of pharmacophoric moieties of different bioactive substances to produce
a new hybrid compound with improved affinity and efficacy when compared to the parent drugs. Furthermore, this pharmacophoric hybridization method is used for the synthesis of novel bioactive hybrid drug with dual biological activities [33]. Also, hybridization of two bioactive compounds with complementary pharmacophoric purposes or with different mechanisms of action frequently gives synergistic effects [34]. Guided by the above mentioned information, our group was encouraged to design rosiglitazone / celecoxib hybrid anti-diabetic/ anti-inflammatory analogues 12a-f and 13a-f through synthesis of heterocycles containing vicinal diaryl pyrazole core as central ring (COX-2 scaffold) bearing thiazolidindione or thiazolidinone moiety (PPAR-γ pharmacophoric agonist) to discover new candidates that may be of importance in designing new compounds that possess both anti-diabetic and anti-inflammatory activities. The structure of the new derivatives 12a-f and 13a-f maintains the Y shape of coxibs with pyrazole core like celecoxib (4) and the acidic head thiazolidindione pharmacophore of rosiglitazone (2) or its bioisostere thiazolidinone moiety was incorporated in pyrazole C4 with different linkers. Also, a COX-2 pharmacophore (SO2Me) was para-substituted to phenyl ring attached to pyrazole C1 to maintain COX-2 selectivity (Fig. 2).

 

Based on the aforementioned information, and in continuation of our previous work [35–38], we now describe the synthesis, in vitro evaluation as COX-1/COX-2 inhibitors, in vivo AI activity and ulcerogenic liability of thiazolidine derivatives containing pyrazole core 12af, and 13a-f. Also, the α- and β- in vitro glucosidase inhibition activity, in vitro PPAR-γ assay and the in vivo anti-diabetic evaluation will be described. Additionally, the 3D shape similarity and docking studies will be illustrated to understand correctly about structure activity relationship and ligand receptor interactions.

 

2. Results and discussion
2.1. Chemistry
The hydrazones 8a-f were synthesized via condensation of the acetophenone derivatives 6a-f with the 4-methanesulfonylphenyl hydrazine hydrochloride 7 under reflux conditions according to a reported
procedure [39]. Applying Vilsmeier-Haack reaction (dimethylformamide and phosphorus oxychloride) to hydrazones 8a-f afforded the respective pyrazole aldehydes 9a-f. Condensation of the key aldehydes
9a-f with 2,4-thiazolidindione 11 in absolute ethanol and few drops of pipridine afforded the target thiazolidindione -pyrazole derivatives 12a-f. The structure of 12a-f was confirmed by appearance of a singlet for CH]Ce proton at 7.38–7.56 ppm and a broad singlet for NH-TZD proton at 12.29–12.39 ppm in 1 H NMR spectra followed by the presence of peaks at 3244–3117 cm−1 (NH), 1755–1744 (C]O) and 1617–1613 (eCH]C) in the IR spectrum. The other series of the target compounds 13a-f was obtained via condensation of the pyrazole aldehydes 9a-f with thiosemicarbazide in ethanol to give the pyrazolyl thiosemicarbazone intermediates 10a-f which upon reaction with chloroacetic acid in glacial acetic acid and sodium acetate undergo cyclization into the final target thiazolidin-4-one derivatives 13a-f. The structure of 13a-f was confirmed by appearance of a singlet for (CH]Ce) proton at 8.28–8.49 ppm and a singlet for thiazolidine-4-one (eCH2e) protons at 3.62–3.94 ppm in 1 H NMR spectra followed by the presence of peaks at 3203–3431 cm−1 (NH), 1711–1731 (C]O) and 1596–1644 (eCH]C) in the IR spectrum (Scheme 1).

 

2.2. Biological evaluation
2.2.1. Ant-inflammatory
2.2.1.1. In vitro cyclooxygenase inhibition assay. The in vitro COX-1/COX-2 isozyme inhibition studies evaluated the ability of the target thiazolidine-pyrazole derivatives 12a-f and 13a-f to inhibit ovine COX-1 and human recombinant COX-2 using an enzyme immunoassay (EIA) [40]. The data (Table 1) showed that the target compounds possessed week inhibitory activities against COX-1 isozyme (IC50 = 3.55–10.87 μM range) but showed high COX-2 isozyme inhibitory activities (IC50 = 0.48–1.92 μM range) with COX-2 selectivity indexes in the range of 5.66 to 9.26 in comparison to the COX-2 selective reference
drug celecoxib (COX-1 IC50 = 7.23 μM, COX-2 IC50 = 0.84 μM and S.I. = 8.60). Among all derivatives 12a-f and 13a-f, the methoxy derivative 12f was highly potent against COX-2 (IC50 = 0.88 μM) and
had the highest COX-2 selectivity index (S.I. = 9.26) while the chloro derivative 12b had the lowest COX-2 selectivity index (S.I. = 5.66). Similarly, within the thiazolidinone derivatives 13a-f, the methoxy derivative 13f was highly potent against COX-2 (IC50 = 0.62 μM) and had the highest COX-2 selectivity index (S.I. = 8.85).

 

2.2.1.2. In vivo anti-inflammatory activity.

The in vivo anti-inflammatory activity of the target compounds 12a-f and 13a-f and celecoxib as a reference drug was determined using carrageenan-induced rat paw edema assay according to the reported procedure [41] using a dose of 50 mg/kg body weight. The anti-inflammatory activity was then calculated based on paw-volume changes at 1, 3 and 5 h after carrageenan injection as presented in Table 2. It was noted that all compounds significantly decreased inflammation as compared with carrageenan at all-time intervals. A comparable study of the antiinflammatory activity of the test compounds relative to celecoxib as a reference drug at the different time intervals showed that; after 1 h, they showed moderate to good anti-inflammatory activity (AI = 55.34–82.51%) in comparison to celecoxib (AI = 41.73%).

 

After 3 h, the anti-inflammatory activity was decreased (AI = 39.88–76.49%) except for two derivatives 13e and 13f, the anti-inflammatory activity was increased (AI = 70.71 and 97.68% respectively and AI for celecoxib = 80.38%). while after 5 h, the antiinflammatory activity was maintained without considerable change (AI = 39.88–80.15%) and (AI = 68.78, 97.68% for 13e, 13f respectively and AI for celecoxib = 89.00%). The methoxy derivatives (12f and 13f), the most COX-2 selective derivatives (S.I. = 9.26 and 8.85 respectively), showed the highest AI activities (after 1 h, AI = 82.34 and 81.15%, after 3 h, AI = 79.00 and 97.68% and after 5 h, AI = 80.15 and 97.68% respectively).

 

Furthermore, the dose causing 50% edema inhibition (ED50) was determined for the most potent AI derivatives 12b, 12bc, 12f, 13b, 13c, 13e and 13f in comparison to celecoxib. They revealed good anti-inflammatory activities (ED50 = 5.63–79.12 μmol/kg), while 12f was slightly more potent (ED50 = 79.12 μmol/kg) than celecoxib (ED50 = 82.2 μmol/kg), 13e showed the best ED50 (5.63) with more than 14 folds potency of celecoxib (Table 3).

 

2.2.1.3. Ulcerogenic liability. Also, the ulcerogenic effect (ulcer index) for the most potent derivatives 12b, 12bc, 12f, 13b, 13c, 13e and 13f was determined using 50 mg/kg dose in comparison to celecoxib
(50 mg/kg dose) and small dose of ibuprofen (120 μmol/kg) [42]. The results revealed that all tested compounds were significantly less ulcerogenic (ulcer indexes = 2.62–5.11) than ibuprofen (ulcer index = 20.25) and were of comparable ulcerogenicity to the nonulcerogenic reference drug celecoxib (ulcer index = 2.93). Compound 13e with the best ED50 (5.63) was the least ulcerogenic derivative (ulcer index = 2.62) even less ulcerogenic than the non-ulcerogenic reference drug celecoxib. Also, the most COX-2 selective derivatives 12f and 13f showed low ulcerogenic effects (ulcer index = 3.97 and 3.12 respectively) (Table 4).

 

2.2.2. Ant-diabetic activity
2.2.2.1. In vitro α-glucosidase/β-glucosidase inhibitory activity. The in vitro α-glucosidase/β-glucosidase inhibition studies evaluated the ability of the target compounds (thiazolidindione s 12a-f and thiazolidinone 13a-f) to inhibit the effect of α-glucosidase [43] and β-glucosidase [44] as carbohydrate-digesting enzymes. The data listed in Table 5 revealed that the target compounds had wide range of
inhibitory activities against both α-glucosidase and β-glucosidase (% inhibitory activity = 19.32–65.37 for α-glucosidase in comparison to acarbose which had 49.5% while % inhibitory activity = 20.79–66.90
for β-glucosidase in comparison to D-saccharic acid 1,4-lactone monohydrate which had 53.42%). Within the thiazolidindione series 12a-f, two derivatives 12e and 12f showed higher inhibitory activities
than reference compounds (% inhibitory activity = 62.15, 55.30 for α-glucosidase and 57.42, 60.07 for β-glucosidase respectively). Also, within the thiazolidinone series 13a-f, two derivatives 13b and 13c
showed higher inhibitory activities than reference compounds (% inhibitory activity = 65.37, 59.08 for α-glucosidase and 58.19, 66.90 for β-glucosidase respectively).

 

2.2.2.2. In vitro PPAR-γ activation. The two thiazolidindione derivatives 12e and 12f and the two thiazolidinone derivatives 13b and 13c that showed higher inhibitory activities against α-glucosidase
and β-glucosidase were subjected to further study [7] to detect their effect on PPAR-γ activation in comparison to the reference drugs pioglitazone (1) and rosiglitazone (2). The four compounds (12e, 12f,
13b and 13c) induced PPAR-γ activation and showed 52.11%, 59.63%, 63.15%, and 55.24% PPAR-γ transactivation respectively as compared to pioglitazone (76.72%) and rosiglitazone (82.6%) (Fig. 3).

 

2.2.2.3. In vivo hypoglycemic study. The in vivo blood glucose lowering effect of the target compounds 12a-f and 13a-f and rosiglitazone (2) as a reference drug was determined using alloxan induced diabetic rats according to the reported procedure [45] through one day and fifteen days studies.

 

2.2.2.3.1. One day study. Blood samples were taken from all animals at 0, 2, 4, 6 and 12 h. The data obtained (Table 6) indicated that all compounds 12a-f and 13a-f had significant hypoglycemic effect
when compared to the reference drug rosiglitazone at all-time intervals. Also, it was clear that the hypoglycemic effect increased with time (12 > 6 > 4 > 2 h). Compounds showed higher inhibitory activities
against α-glucosidase and β-glucosidase (thiazolidindione derivatives 12e and 12f and thiazolidinone derivatives 13b and 13c) showed good hypoglycemic effect (low blood glucose level) relative to rosiglitazone at the different time intervals; at 2 h, the blood glucose levels were 231.35, 210.48, 243.55 and 231.47 mg/dl respectively relative to rosiglitazone = 164.89. At 4 h, the blood glucose levels were 202.89, 196.89, 231.26 and 214.49 mg/dl respectively relative to rosiglitazone = 144.72. While at 6 h, the blood glucose levels were 179.28, 175.48, 201.39 and 190.78 mg/dl respectively relative to rosiglitazone = 144.69, the blood glucose levels at 12 h were the least (144.16, 167.82, 187.50 and 175.75 mg/dl respectively relative to rosiglitazone = 118.83).

 

2.2.2.3.2. Fifteen days study. For fifteen days study, blood samples were taken from rats at 0, 7 and 15 days. The data obtained (Table 7) showed also all compounds had significant hypoglycemic effect upon comparison to rosiglitazone. Compounds showed higher inhibitory activities against α-glucosidase and β-glucosidase (12e, 12f, 13b and 13c) showed considerable hypoglycemic effect relative to rosiglitazone; at 7th day, the blood glucose levels were 191.58, 150.08, 210.49 and 214.59 mg/dl respectively relative to rosiglitazone = 120.07. At 15th day, the blood glucose levels were 140.38, 128.96, 212.57 and 171.49 mg/dl respectively relative to rosiglitazone = 104.06.

 

2.3. Molecular modeling
2.3.1. Shape alignment and scoring using ROCS
Rapid Overlay of Chemical Structures (ROCS) is used to perceive similarity between molecules based on their three dimensional shape [46]. Shape similarity is considered as a fundamental descriptor for
computational drug discovery to model and understand correctly about the protein ligand interactions [47]. Shape exhibits good neighborhood behaviors that high similarity in shape behaves reflective of high similarity in biology and not by any means similar in 2D [48]. ROCS alignment requires query molecules (celecoxib and rosiglitazone) and database molecules (the target compounds thiazolidindione s 12a-f and thiazolidinones 13a-f). The quality of alignment between database and query was calculated using Tanimoto Combo score which is the summation of Shape Tanimoto and Color Tanimoto [46]. Shape Tanimoto represents the shared volume and mismatch volume and has a scale from 0 to 1.0 while Color Tanimoto is reflective for the degree of matching or mismatching of light chemical features in 3 dimensions and also has a scale from 0 to 1.0. Both query and database molecules are combined into a single species using fragment disconnected nonchemically meaning pieces of a molecule [46]. The Tanimoto Combo scores for all target compounds thiazolidindione s 12a-f and thiazolidinones 13a-f are listed in Table 8. The data revealed that the TC scores for thiazolidindione s 12a-f (0.93–1.10) which are significantly higher than TC scores for thiazolidinones 13a-f (0.64–1.00) upon alignment with celecoxib query. On the contrary, upon alignment with rosiglitazone query, the TC scores for thiazolidindione s 12a-f and thiazolidinones 13a-f are approximately close to each other (0.64–0.77 and 0.48–0.77 respectively) and they were lower than the TC scores obtained upon alignment with celecoxib.

 

ROCS shape and color analyses for celecoxib as query model showed Y shape volume with 2 acceptors, 2 donors and 3 rings (Fig. 4a) while rosiglitazone adopted as boat shape with 3 acceptors, 1 donor and 3 rings species (Fig. 4b). The alignment and overly lay using ROCS between celecoxib (query) and database molecules (thiazolidindione s 12a-f and thiazolidines 13a-f) showed that 12a-f aligned completely
with celecoxib shape (Fig. 5a) while 13a-f exhibited alignment as the thiazolidine arm locates outside the query shape (Fig. 5b). Interestingly the thiazolidinone derivative 13c (The most potent COX-2 inhibitor with IC50 = 0.61 μM) had its own overly with the celecoxib shape rather than the other analogues (13a, 13b, 13d, 13e and 13f) (Fig. 5c).

On the other hand, 12a-f (Fig. 6a) and 13a-f (Fig. 6b) aligned and overlaid completely within the rosiglitazone shape with a difference in the position of aryl part which was located outside query volume.
Compound 12f (the higher thiazolidindione derivative in induction of PPAR-γ activation 59.63%) occupied the rosiglitazone volume and its thiazolidine part was located on the same volume of rosiglitazone
thiazolidine ring (Fig. 6c).

 

2.3.2. Molecular docking study
Our intention was directed to examine the activity and selectivity of the target compounds (thiazolidindione s 12a-f and thiazolidines 13a-f) based on their docking pose and mode with COX-2 and PPARγ enzymes. For docking against COX-2, a library of 12a-f, 13a-f and celecoxib as a reference COX-2 selective drug was energy minimized using MMFF94 force field calculations. The catalytic domain of COX-2 (PDB code: 3LN1) [49] was prepared for docking using Open Eye® software [50–52]. To validate our docking procedure, celecoxib was docked with COX-2 (PDB: ID 3LN1) and showed binding mode and pose similar to its co-crystallized [49]. It was clear that the thiazolidindione series 12a-f (with methylene linker) exhibited the same pose and mode as celecoxib while the thiazolidinone series 13a-f (with methylenehydrazone linker) exhibited different pose since the methylenehydrazone thiazolidine part was located in lower motif of the receptor as shown in Figs. 7 and 8. Both compounds 12a (the most potent COX-2 inhibitor in this study with IC50 = 0.48 μM) and 12c (high COX-2 activity and selectivity (IC50 = 0.63 μM, SI = 9.15) overlay each other in the catalytic domain with same pose. compound 12c interacts with the active site through hydrogen bond (HB) through its methylsulfonyl group with PHE 504 AA and by it backbone through hydrophobic-hydrophobic interactions (Fig. 7a). Both celecoxib and compound 12c overlay each other with indication for keeping the pharmacophore similarity of both compounds that both form the similar Y shape (Fig. 7b). Compound 13f, the most COX-2 selective derivative in the thiazolidinone series 13a-f, with COX-2 IC50 = 0.62 μM and SI = 9.15 docked with the receptor without formation of HB and only formed hydrophobic-hydrophobic interaction with different pose (Fig. 8).

 

Regarding docking with PPARγ receptor, The most potent derivatives 12e, 12f, 13b and 13c were chosen to analyze their interaction with PPARγ (ID: 4O8F) [53] and to compare their binding pattern to
the co-crystal ligand. Rosiglitazone as a ligand docked similar to it cocrystallized pose with formation of HB with Arg 288 AA and Ser 289 AA while compound 12f docked similarly by formation of two HB with Arg 288 AA through the N of pyrazole moiety (as acceptor) and one HB as acceptor with Ser 289 AA through the carbonyl of thiazolidindione ring in addition to one HB as donor with Tyr 327 through the NH of thiazolidindione, and hydrophobic-hydrophobic interaction with remain backbone of compound 12f. Also, the P-methoxy phenyl part of 12f occupied the pocket to form as axial part of Y shape (Fig. 9a). The other thiazolidindione derivative 12e and the most PPARγ activator (13b, 63.15%), both overlay together (Fig. 9b), adopted the same pose and mode (Y shape pose in side left motif of active site) through hydrophobic-hydrophobic interactions only in different pocket from standard rosiglitazone which is the same domain as pioglitazone occupied [54].

 

Briefly, the analyzed compounds 12e, 12f, 13b and 13c successfully adopted the Y shape (Fig. 9c) which is essential for activity and two of them 12f and 13c docked with PPARγ at the same area of rosiglitazone while the other two 12e and 13b interacted with the receptor in the left motif as pioglitazone.

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CAS No. 10126-37-1 Benzenemethanamine, 2-bromo-5-methoxy-N,N-dimethyl- Catalog No.:AG00043G MDL No.:MFCD06657799 MF:C10H14BrNO MW:244.1283	CAS No. 10126-68-8 2-Oxetanone, 4-heptadecylidene-3-hexadecyl- Catalog No.:AG000445 MDL No.: MF:C36H68O2 MW:532.9239	CAS No. 10126-70-2 Octadecanamide, N-hydroxy-N-(1-oxooctadecyl)- Catalog No.:AG000444 MDL No.: MF:C36H71NO3 MW:565.9538
CAS No. 101264-48-6 4-Piperidinecarboxamide, N-(phenylmethyl)- Catalog No.:AG000440 MDL No.:MFCD05863701 MF:C13H18N2O MW:218.2948	CAS No. 101266-90-4 Benzene, (3-propoxy-1-buten-1-yl)- Catalog No.:AG00043Z MDL No.: MF:C13H18O MW:190.2814	CAS No. 101267-05-4 1-Hexanone, 1-[4-(methylthio)phenyl]- Catalog No.:AG00043Y MDL No.: MF:C13H18OS MW:222.3464
CAS No. 101267-47-4 Peroxide, 2,3-dihydro-1H-inden-1-yl 1,1-dimethylethyl Catalog No.:AG00043X MDL No.: MF:C13H18O2 MW:206.2808	CAS No. 101267-52-1 Phenol, 3-methyl-4-(1-methylethyl)-, 1-propanoate Catalog No.:AG00043W MDL No.: MF:C13H18O2 MW:206.2808	CAS No. 101267-73-6 Acetic acid, 2-[4-(1,1-dimethylpropyl)phenoxy]- Catalog No.:AG00043V MDL No.:MFCD06823817 MF:C13H18O3 MW:222.2802
CAS No. 101268-22-8 2-Butanone, 3,3-dimethyl-1-[(4-methylphenyl)sulfonyl]- Catalog No.:AG00043U MDL No.:MFCD00026314 MF:C13H18O3S MW:254.3452	CAS No. 101268-32-0 Acetic acid, 2-[4-(3-hydroxy-3-methylbutyl)phenoxy]- Catalog No.:AG00043T MDL No.: MF:C13H18O4 MW:238.2796	CAS No. 101268-36-4 Benzoic acid, 4-butoxy-3-ethoxy- Catalog No.:AG00043S MDL No.:MFCD03989636 MF:C13H18O4 MW:238.2796
CAS No. 101268-52-4 Ethanol, 2,2-diethoxy-, 1-benzoate Catalog No.:AG00043R MDL No.: MF:C13H18O4 MW:238.2796	CAS No. 101268-55-7 Propanedioic acid, 2-(2-propen-1-yl)-2-(2-propyn-1-yl)-, 1,3-diethyl ester Catalog No.:AG00043Q MDL No.: MF:C13H18O4 MW:238.2796	CAS No. 101269-40-3 Acetamide, N-(6-amino-1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-5-pyrimidinyl)-2-[methyl(phenylmethyl)amino]- Catalog No.:AG00043P MDL No.: MF:C16H21N5O3 MW:331.3696
CAS No. 101269-52-7 2,3-Piperazinedicarboxylic acid, 2,3-diethyl ester Catalog No.:AG00043O MDL No.: MF:C10H18N2O4 MW:230.2609	CAS No. 101269-83-4 Carbamic acid, (2-chloroethyl)cyclohexyl-, phenylmethyl ester (9CI) Catalog No.:AG00043N MDL No.: MF:C16H22ClNO2 MW:295.8044	CAS No. 10127-55-6 4,5-Phenanthrenediol Catalog No.:AG000443 MDL No.: MF:C14H10O2 MW:210.2280
CAS No. 10127-56-7 2,7-Phenanthrenediol Catalog No.:AG000442 MDL No.: MF:C14H10O2 MW:210.2280	CAS No. 10127-57-8 2,5-Phenanthrenediol Catalog No.:AG000441 MDL No.: MF:C14H10O2 MW:210.2280	CAS No. 101272-04-2 4(3H)-Quinazolinone, 6-bromo-3-(2-methoxyphenyl)-2-methyl- Catalog No.:AG00043M MDL No.: MF:C16H13BrN2O2 MW:345.1906
CAS No. 101272-92-8 Benzenebutanoic acid, 4-chloro-γ-oxo-β-phenyl- Catalog No.:AG00043L MDL No.: MF:C16H13ClO3 MW:288.7256	CAS No. 101273-09-0 Glycine, N-[(2,4-dichlorophenoxy)acetyl]-N-phenyl- (6CI,9CI) Catalog No.:AG00044L MDL No.: MF:C16H13Cl2NO4 MW:354.1847	CAS No. 101273-46-5 Isoquinoline, 1-(4-methylphenyl)- Catalog No.:AG00044K MDL No.: MF:C16H13N MW:219.2811
CAS No. 101273-50-1 2(1H)-Quinolinone, 3-(phenylmethyl)- Catalog No.:AG00044J MDL No.: MF:C16H13NO MW:235.2805	CAS No. 101273-53-4 Isoquinoline, 4-(4-methoxyphenyl)- Catalog No.:AG00044I MDL No.: MF:C16H13NO MW:235.2805	CAS No. 101273-58-9 Quinoline, 4-(phenylmethoxy)- Catalog No.:AG00044H MDL No.: MF:C16H13NO MW:235.2805
CAS No. 101273-81-8 1,3(2H,4H)-Isoquinolinedione, 2-(2-methylphenyl)- Catalog No.:AG00044G MDL No.:MFCD00629798 MF:C16H13NO2 MW:251.2799	CAS No. 101273-93-2 Ethanone, 2-(2-benzothiazolyl)-1-(4-methoxyphenyl)- Catalog No.:AG00044F MDL No.: MF:C16H13NO2S MW:283.3449	CAS No. 101277-90-1 Phenol, 2-(1-naphthalenyl)- Catalog No.:AG00044E MDL No.:MFCD18312933 MF:C16H12O MW:220.2659
CAS No. 101278-23-3 9H-Thioxanthene-4-carboxylic acid, 9-oxo-, ethyl ester Catalog No.:AG00044D MDL No.: MF:C16H12O3S MW:284.3297	CAS No. 101278-94-8 Ethanone, 1,2-bis(1H-benzimidazol-2-yl)-2-hydroxy- Catalog No.:AG00044C MDL No.: MF:C16H12N4O2 MW:292.2921	CAS No. 1012785-44-2 Benzenemethanamine, N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Catalog No.:AG000448 MDL No.:MFCD09746204 MF:C17H28BNO2 MW:289.2207
CAS No. 1012785-48-6 1-Piperazinecarboxylic acid, 4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-, 1,1-dimethylethyl ester Catalog No.:AG000447 MDL No.:MFCD12026070 MF:C22H35BN2O4 MW:402.3353	CAS No. 1012785-51-1 7H-Pyrrolo[2,3-d]pyrimidine, 2,4-dichloro-5-iodo- Catalog No.:AG000446 MDL No.:MFCD13189364 MF:C6H2Cl2IN3 MW:313.9106	CAS No. 101279-20-3 2H-1-Benzopyran-2-one, 3-benzoyl-4,7-dihydroxy- Catalog No.:AG00044B MDL No.: MF:C16H10O5 MW:282.2476
CAS No. 101279-39-4 Quinoline, 6-(bromomethyl)- Catalog No.:AG00044A MDL No.:MFCD12025334 MF:C10H8BrN MW:222.0812	CAS No. 101279-43-0 9-Phenanthrenecarboxylic acid, 10-bromo-, methyl ester Catalog No.:AG000449 MDL No.: MF:C16H11BrO2 MW:315.1613	CAS No. 10128-51-5 Benzenesulfonamide, N-[2-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]- Catalog No.:AG00044T MDL No.: MF:C20H14N2O4S MW:378.4012
CAS No. 10128-55-9 2-Naphthalenesulfonamide, N-[2-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]- Catalog No.:AG00044S MDL No.:MFCD00227163 MF:C24H16N2O4S MW:428.4598	CAS No. 10128-60-6 2H-1,3-Oxazine-2,4(3H)-dione, 3,6-dimethyl- Catalog No.:AG00044R MDL No.: MF:C6H7NO3 MW:141.1247	CAS No. 10128-63-9 3H-Phenothiazin-3-one, 8-chloro- Catalog No.:AG00044Q MDL No.: MF:C12H6ClNOS MW:247.7001
CAS No. 10128-71-9 4-Pyridinecarboxylic acid, 3-hydroxy- Catalog No.:AG00044P MDL No.:MFCD00234165 MF:C6H5NO3 MW:139.1088	CAS No. 10128-72-0 4-Pyridinecarboxylic acid, 3-hydroxy-, methyl ester Catalog No.:AG00044O MDL No.:MFCD00661299 MF:C7H7NO3 MW:153.1354	CAS No. 10128-73-1 4-Pyridinecarboxamide, 3-hydroxy- Catalog No.:AG00044N MDL No.: MF:C6H6N2O2 MW:138.1240
CAS No. 10128-91-3 3-Pyridinecarboxylic acid, 1,2-dihydro-2-oxo-, methyl ester Catalog No.:AG00044M MDL No.:MFCD00661282 MF:C7H7NO3 MW:153.1354	CAS No. 10128-92-4 3-Pyridinecarboxamide, 1,2-dihydro-2-oxo- Catalog No.:AG00045J MDL No.: MF:C6H6N2O2 MW:138.1240	CAS No. 10128-99-1 2H-1,3-Oxazine-2,4(3H)-dione, 6-methyl-3-(phenylmethyl)- Catalog No.:AG00045I MDL No.: MF:C12H11NO3 MW:217.2206
CAS No. 101280-06-2 Benzenamine, 4,4'-[2-butyne-1,4-diylbis(oxy)]bis- (9CI) Catalog No.:AG00045D MDL No.: MF:C16H16N2O2 MW:268.3104	CAS No. 101281-06-5 Benzene, 1,1'-(1,2-ethanediyl)bis[2-methoxy-4-nitro- Catalog No.:AG00045C MDL No.: MF:C16H16N2O6 MW:332.3080	CAS No. 101282-19-3 Urea, N-(2-chloroethyl)-N'-9H-fluoren-9-yl- Catalog No.:AG00045B MDL No.: MF:C16H15ClN2O MW:286.7561
CAS No. 101282-55-7 1-Propanone, 1-(4-chlorophenyl)-2-methyl-2-phenyl- Catalog No.:AG00045A MDL No.:MFCD11545104 MF:C16H15ClO MW:258.7427	CAS No. 101283-00-5 2-Pyrenamine, 4,5,9,10-tetrahydro- Catalog No.:AG000459 MDL No.: MF:C16H15N MW:221.2970	CAS No. 101283-44-7 9H-Carbazole-2-carboxylic acid, 1-methyl-, ethyl ester Catalog No.:AG000458 MDL No.: MF:C16H15NO2 MW:253.2958
CAS No. 101284-27-9 Acetic acid, (benzoylamino)hydroxy-, phenylmethyl ester (9CI) Catalog No.:AG000457 MDL No.: MF:C16H15NO4 MW:285.2946	CAS No. 101285-03-4 1H-Indazole-3-acetamide, 5-(phenylmethoxy)- Catalog No.:AG000456 MDL No.: MF:C16H15N3O2 MW:281.3092	CAS No. 1012859-70-9 1-Propanamine, 2-(ethoxydimethylsilyl)- Catalog No.:AG000450 MDL No.: MF:C7H19NOSi MW:161.3174
CAS No. 101286-71-9 Ethanol, 2-[(diphenylmethyl)methylamino]- Catalog No.:AG000455 MDL No.: MF:C16H19NO MW:241.3282	CAS No. 1012868-70-0 Borate(1-), trifluoro(2-fluoro-5-formylphenyl)-, potassium (1:1), (T-4)- Catalog No.:AG00044Z MDL No.: MF: MW:	CAS No. 101287-10-9 5(4H)-Oxazolone, 4-heptylidene-2-phenyl- Catalog No.:AG000454 MDL No.: MF:C16H19NO2 MW:257.3276
CAS No. 101287-58-5 2-Propanol, 1-[(4-methoxyphenyl)amino]-3-phenoxy- Catalog No.:AG000453 MDL No.: MF:C16H19NO3 MW:273.3270	CAS No. 1012879-50-3 1H-Indazole, 5-hydrazinyl-, hydrochloride (1:1) Catalog No.:AG00044Y MDL No.:MFCD22417348 MF:C7H9ClN4 MW:184.6262	CAS No. 101288-81-7 [1,1'-Biphenyl]-2-amine, 2',4,4',6-tetramethyl-6'-nitro- Catalog No.:AG000452 MDL No.: MF:C16H18N2O2 MW:270.3263
CAS No. 1012880-01-1 1H-Pyrazole, 4-bromo-1-cyclopentyl- Catalog No.:AG00044X MDL No.:MFCD12824331 MF:C8H11BrN2 MW:215.0903	CAS No. 1012884-46-6 1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one, 11-chloro-2,3-dihydro-2-methyl- Catalog No.:AG00044W MDL No.:MFCD15145473 MF:C17H12ClNO2 MW:297.7357	CAS No. 1012884-80-8 2-Thiopheneethanamine, α-(trifluoromethyl)- Catalog No.:AG00044V MDL No.:MFCD09997779 MF:C7H8F3NS MW:195.2053
CAS No. 101289-41-2 Benzoic acid, 3,4-dimethoxy-5-(phenylmethoxy)-, hydrazide Catalog No.:AG000451 MDL No.: MF:C16H18N2O4 MW:302.3251	CAS No. 10129-07-4 Benzoic acid, 4-(phenylthio)-, ethyl ester Catalog No.:AG00045H MDL No.: MF:C15H14O2S MW:258.3355	CAS No. 10129-28-9 Carbamothioic acid, N-phenyl-, S-(1-methylethyl) ester Catalog No.:AG00045G MDL No.: MF:C10H13NOS MW:195.2813
CAS No. 10129-33-6 Carbamothioic acid, (3-chlorophenyl)-, S-ethyl ester (9CI) Catalog No.:AG00045F MDL No.: MF:C9H10ClNOS MW:215.6998	CAS No. 10129-44-9 Pyridinium, 1-(2-propen-1-yl)-, bromide (1:1) Catalog No.:AG00045E MDL No.: MF:C8H10BrN MW:200.0757	CAS No. 10129-51-8 Pyridinium, 1,3-dimethyl-, iodide (1:1) Catalog No.:AG00045Y MDL No.: MF:C7H10IN MW:235.0655
CAS No. 10129-56-3 4-Pyridineethanol, α-(trichloromethyl)- Catalog No.:AG00045X MDL No.: MF:C8H8Cl3NO MW:240.5142	CAS No. 10129-59-6 Pyridinium, 4-(ethoxycarbonyl)-1-methyl-, iodide (1:1) Catalog No.:AG00045W MDL No.: MF:C9H12INO2 MW:293.1015	CAS No. 10129-71-2 Pyridine, 2,6-bis(2-phenylethenyl)- Catalog No.:AG00045V MDL No.: MF:C21H17N MW:283.3664
CAS No. 10129-77-8 Benzeneacetic acid, 2,4-dichloro-5-fluoro- Catalog No.:AG00045U MDL No.:MFCD01631383 MF:C8H5Cl2FO2 MW:223.0285	CAS No. 10129-78-9 Acetic acid, 2-(2,4-dibromophenoxy)- Catalog No.:AG00045T MDL No.:MFCD00051478 MF:C8H6Br2O3 MW:309.9394	CAS No. 101290-65-7 Benzenemethanamine, α-ethyl-2-methoxy- Catalog No.:AG00045S MDL No.:MFCD09733388 MF:C10H15NO MW:165.2322
CAS No. 101290-94-2 Methanone, (2-methyl-4-quinazolinyl)phenyl- Catalog No.:AG00045R MDL No.: MF:C16H12N2O MW:248.2793	CAS No. 101291-06-9 3-Isoxazolecarboxamide, N,5-diphenyl- Catalog No.:AG00045Q MDL No.: MF:C16H12N2O2 MW:264.2787	CAS No. 101291-22-9 Benzoxazole, 2,2'-[1,2-ethanediylbis(thio)]bis- (9CI) Catalog No.:AG00045P MDL No.: MF:C16H12N2O2S2 MW:328.4087
CAS No. 101293-08-7 Benzoic acid, 4-[(4-methylphenyl)amino]-, ethyl ester Catalog No.:AG00045O MDL No.: MF:C16H17NO2 MW:255.3117	CAS No. 101293-53-2 Ethanol, 2-[2-(10H-phenothiazin-10-yl)ethoxy]- Catalog No.:AG00045N MDL No.: MF:C16H17NO2S MW:287.3767	CAS No. 101293-64-5 Acetamide, N-[2-[(4-methoxyphenyl)methoxy]phenyl]- Catalog No.:AG00045M MDL No.: MF:C16H17NO3 MW:271.3111
CAS No. 101293-88-3 3-Pyridinecarboxylic acid, 1,6-dihydro-2,4-dimethyl-6-oxo-1-phenyl-, ethyl ester Catalog No.:AG00045L MDL No.: MF:C16H17NO3 MW:271.3111	CAS No. 101294-52-4 5H,8H-Furo[3',4':1,5]cyclopenta[1,2-d]-1,3-dioxole (9CI) Catalog No.:AG00045K MDL No.: MF:C8H10O3 MW:154.1632	CAS No. 1013-04-3 1-Naphthalenecarboxylic acid, 4-chloro- Catalog No.:AG000468 MDL No.:MFCD18252916 MF:C11H7ClO2 MW:206.6251
CAS No. 1013-11-2 2H-Furo[3,4-b]pyran-4,7(3H,5H)-dione, 2,2,5-trimethyl- Catalog No.:AG000467 MDL No.: MF:C10H12O4 MW:196.1999	CAS No. 1013-14-5 1,2-Benzisoxazole-3-carboxylic acid, 4,5,6,7-tetrahydro-, ethyl ester Catalog No.:AG000466 MDL No.: MF:C10H13NO3 MW:195.2151	CAS No. 1013-18-9 Ethanone, 2-chloro-1-(2,3-dihydro-2-methyl-1H-indol-1-yl)- Catalog No.:AG000465 MDL No.:MFCD03147354 MF:C11H12ClNO MW:209.6721
CAS No. 1013-22-5 Piperazine, 1-(2,3-dimethylphenyl)- Catalog No.:AG000464 MDL No.:MFCD00040730 MF:C12H18N2 MW:190.2847	CAS No. 1013-23-6 Dibenzothiophene, 5-oxide Catalog No.:AG000463 MDL No.:MFCD00046902 MF:C12H8OS MW:200.2563	CAS No. 1013-24-7 Piperazine, 1-[2-(methylthio)phenyl]- Catalog No.:AG000462 MDL No.:MFCD00040795 MF:C11H16N2S MW:208.3231
CAS No. 1013-25-8 Piperazine, 1-(2,5-dimethylphenyl)- Catalog No.:AG000461 MDL No.:MFCD00038378 MF:C12H18N2 MW:190.2847	CAS No. 1013-27-0 Piperazine, 1-(2,5-dichlorophenyl)- Catalog No.:AG000460 MDL No.:MFCD02258886 MF:C10H12Cl2N2 MW:231.1217	CAS No. 1013-38-3 1H-Pyrazole, 3-methoxy-5-methyl-1-phenyl- Catalog No.:AG00045Z MDL No.: MF:C11H12N2O MW:188.2258
CAS No. 1013-76-9 Piperazine, 1-(2,4-dimethylphenyl)- Catalog No.:AG00046T MDL No.:MFCD00023127 MF:C12H18N2 MW:190.2847	CAS No. 1013-80-5 2-Naphthalenecarboxylic acid, 4-bromo- Catalog No.:AG00046S MDL No.:MFCD18410726 MF:C11H7BrO2 MW:251.0761	CAS No. 1013-81-6 2-Naphthalenecarboxylic acid, 4-chloro- Catalog No.:AG00046R MDL No.: MF:C11H7ClO2 MW:206.6251
CAS No. 1013-83-8 2-Naphthalenecarboxylic acid, 5-bromo- Catalog No.:AG00046Q MDL No.:MFCD08236734 MF:C11H7BrO2 MW:251.0761	CAS No. 1013-86-1 Pyridinium, 3-[(diethylamino)carbonyl]-1-methyl-, iodide (1:1) Catalog No.:AG00046P MDL No.: MF:C11H17IN2O MW:320.1700	CAS No. 1013-88-3 Benzenemethanimine, α-phenyl- Catalog No.:AG00046O MDL No.:MFCD00001760 MF:C13H11N MW:181.2331
CAS No. 1013-91-8 Silane, fluorodiphenyl- (7CI,8CI,9CI) Catalog No.:AG00046N MDL No.: MF:C12H11FSi MW:202.2996	CAS No. 1013-92-9 Methanethione, di-1-piperidinyl- Catalog No.:AG00046M MDL No.: MF:C11H20N2S MW:212.3549	CAS No. 1013-93-0 Morpholine, 4,4'-carbonothioylbis- (9CI) Catalog No.:AG00046L MDL No.: MF:C9H16N2O2S MW:216.3005
CAS No. 1013-96-3 2-Propenoic acid, 3-(2-nitrophenyl)-, (2E)- Catalog No.:AG00046K MDL No.:MFCD00007189 MF:C9H7NO4 MW:193.1562	CAS No. 10130-53-7 Benzenesulfonic acid, 2,2'-[(4,8-diamino-3,7-dibromo-9,10-dihydro-9,10-dioxo-1,5-anthracenediyl)diimino]bis[5-methyl-, sodium salt (1:2) Catalog No.:AG00046J MDL No.: MF:C28H20Br2N4Na2O8S2 MW:810.3979	CAS No. 10130-74-2 Benzenesulfonyl chloride, 3-methoxy- Catalog No.:AG00046I MDL No.:MFCD01318155 MF:C7H7ClO3S MW:206.6467
CAS No. 10130-87-7 Benzenesulfonyl chloride, 2-methoxy- Catalog No.:AG00046H MDL No.:MFCD01961367 MF:C7H7ClO3S MW:206.6467	CAS No. 10130-89-9 Benzoic acid, 4-(chlorosulfonyl)- Catalog No.:AG00046G MDL No.:MFCD00007448 MF:C7H5ClO4S MW:220.6302	CAS No. 10130-91-3 Cyclohexanol, 2,2,6-trimethyl- Catalog No.:AG00046F MDL No.: MF:C9H18O MW:142.2386
CAS No. 101300-27-0 Phosphonic acid, (1-chloro-1-methyl-2-oxoethyl)-, diethyl ester (9CI) Catalog No.:AG00046E MDL No.: MF:C7H14ClO4P MW:228.6104	CAS No. 101300-30-5 Stannane, tris(acetyloxy)methyl- (9CI) Catalog No.:AG00046D MDL No.: MF:C7H12O6Sn MW:310.8676	CAS No. 101300-61-2 1,4-Cyclohexadiene, 3-methyl-1,2-bis(trimethylsilyl)- Catalog No.:AG00046C MDL No.: MF:C13H26Si2 MW:238.5165
CAS No. 101300-66-7 Benzene, 1,2-dimethyl-4,5-bis(trimethylsilyl)- Catalog No.:AG00046B MDL No.: MF:C14H26Si2 MW:250.5272	CAS No. 101301-17-1 4-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-1-oxo- Catalog No.:AG00046A MDL No.:MFCD12405096 MF:C10H9NO3 MW:191.1834	CAS No. 1013025-84-7 1,4-Piperidinedicarboxylic acid, 4-[(chlorosulfonyl)methyl]-, 1,4-dimethyl ester Catalog No.:AG000469 MDL No.: MF:C10H16ClNO6S MW:313.7551