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496791-37-8 | (S)-6-[(3,5-Dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-hydroxyisoxazolidin-2-yl)carbonyl]-1-isobutyl-3-methylthieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CAS No: 496791-37-8 Catalog No: AG00DB4U MDL No:
Product Description
Catalog Number:
AG00DB4U
Chemical Name:
(S)-6-[(3,5-Dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-hydroxyisoxazolidin-2-yl)carbonyl]-1-isobutyl-3-methylthieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CAS Number:
496791-37-8
Molecular Formula:
C21H27N5O5S
Molecular Weight:
461.5346
IUPAC Name:
6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione
InChI:
InChI=1S/C21H27N5O5S/c1-10(2)7-25-20-17(18(28)24(5)21(25)30)16(19(29)26-8-13(27)9-31-26)15(32-20)6-14-11(3)22-23-12(14)4/h10,13,27H,6-9H2,1-5H3,(H,22,23)/t13-/m0/s1
InChI Key:
ISIVOJWVBJIOFM-ZDUSSCGKSA-N
SMILES:
O[C@@H]1CON(C1)C(=O)c1c(Cc2c(C)n[nH]c2C)sc2c1c(=O)n(C)c(=O)n2CC(C)C
Properties
Complexity:
769
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
461.173g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
461.537g/mol
Monoisotopic Mass:
461.173g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Detection of Chemical Engagement of Solute Carrier Proteins by a Cellular Thermal Shift Assay. | ACS chemical biology 20180615 |
| Glucose-dependent growth arrest of leukemia cells by MCT1 inhibition: Feeding Warburg's sweet tooth and blocking acid export as an anticancer strategy. | Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie 20180201 |
| Regulation of Acetate Utilization by Monocarboxylate Transporter 1 (MCT1) in Hepatocellular Carcinoma (HCC). | Oncology research 20180119 |
| Roles of acid-extruding ion transporters in regulation of breast cancer cell growth in a 3-dimensional microenvironment. | Molecular cancer 20160101 |
| Effective impairment of myeloma cells and their progenitors by blockade of monocarboxylate transportation. | Oncotarget 20151020 |
| A Novel Monocarboxylate Transporter Inhibitor as a Potential Treatment Strategy for γ-Hydroxybutyric Acid Overdose. | Pharmaceutical research 20150601 |
| Identification of key binding site residues of MCT1 for AR-C155858 reveals the molecular basis of its isoform selectivity. | The Biochemical journal 20150215 |
| Identification of potent Yes1 kinase inhibitors using a library screening approach. | Bioorganic & medicinal chemistry letters 20130801 |
| The inhibition of monocarboxylate transporter 2 (MCT2) by AR-C155858 is modulated by the associated ancillary protein. | The Biochemical journal 20101015 |
| AR-C155858 is a potent inhibitor of monocarboxylate transporters MCT1 and MCT2 that binds to an intracellular site involving transmembrane helices 7-10. | The Biochemical journal 20100201 |
| Optimization of monocarboxylate transporter 1 blockers through analysis and modulation of atropisomer interconversion properties. | Journal of medicinal chemistry 20070125 |
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