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181467-56-1 | 1-Piperidinecarboxylic acid, 4-[(4-carboxybutyl)amino]-, (4S)-4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl ester
CAS No: 181467-56-1 Catalog No: AG0022VN MDL No:
Product Description
Catalog Number:
AG0022VN
Chemical Name:
1-Piperidinecarboxylic acid, 4-[(4-carboxybutyl)amino]-, (4S)-4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl ester
CAS Number:
181467-56-1
Molecular Formula:
C33H38N4O8
Molecular Weight:
618.6768
IUPAC Name:
5-[[1-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxycarbonyl]piperidin-4-yl]amino]pentanoic acid
InChI:
InChI=1S/C33H38N4O8/c1-3-21-22-15-20(45-32(42)36-13-10-19(11-14-36)34-12-6-5-7-28(38)39)8-9-26(22)35-29-23(21)17-37-27(29)16-25-24(30(37)40)18-44-31(41)33(25,43)4-2/h8-9,15-16,19,34,43H,3-7,10-14,17-18H2,1-2H3,(H,38,39)/t33-/m0/s1
InChI Key:
BSVVZICJFYZDJJ-XIFFEERXSA-N
SMILES:
CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)OC(=O)N1CCC(CC1)NCCCCC(=O)O
Properties
Complexity:
1260
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
618.269g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
618.687g/mol
Monoisotopic Mass:
618.269g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
159A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
Literature
| Title | Journal |
|---|---|
| Fast liquid chromatography-tandem mass spectrometry method for routine assessment of irinotecan metabolic phenotype. | Therapeutic drug monitoring 20101001 |
| A liquid chromatography/electrospray ionization mass spectrometry (LC-MS/MS) assay for the determination of irinotecan (CPT-11) and its two major metabolites in human liver microsomal incubations and human plasma samples. | Journal of chromatography. B, Analytical technologies in the biomedical and life sciences 20081115 |
| Pharmacokinetics of irinotecan and its metabolites in pediatric cancer patients: a report from the children's oncology group. | Cancer chemotherapy and pharmacology 20081101 |
| Impact of CYP3A4 haplotypes on irinotecan pharmacokinetics in Japanese cancer patients. | Cancer chemotherapy and pharmacology 20080801 |
| Lopinavir-ritonavir dramatically affects the pharmacokinetics of irinotecan in HIV patients with Kaposi's sarcoma. | Clinical pharmacology and therapeutics 20080401 |
| Pharmacokinetic and safety study of weekly irinotecan and oral capecitabine in patients with advanced solid cancers. | Investigational new drugs 20070601 |
| Gefitinib (Iressa) inhibits the CYP3A4-mediated formation of 7-ethyl-10-(4-amino-1-piperidino)carbonyloxycamptothecin but activates that of 7-ethyl-10-[4-N-(5-aminopentanoic acid)-1-piperidino]carbonyloxycamptothecin from irinotecan. | Drug metabolism and disposition: the biological fate of chemicals 20051201 |
| Hydrolysis of irinotecan and its oxidative metabolites, 7-ethyl-10-[4-N-(5-aminopentanoic acid)-1-piperidino] carbonyloxycamptothecin and 7-ethyl-10-[4-(1-piperidino)-1-amino]-carbonyloxycamptothecin, by human carboxylesterases CES1A1, CES2, and a newly expressed carboxylesterase isoenzyme, CES3. | Drug metabolism and disposition: the biological fate of chemicals 20040501 |
| Sensitive HPLC-fluorescence method for irinotecan and four major metabolites in human plasma and saliva: application to pharmacokinetic studies. | Clinical chemistry 20031101 |
| Effect of intrapatient dosage escalation of irinotecan on its pharmacokinetics in pediatric patients who have high-grade gliomas and receive enzyme-inducing anticonvulsant therapy. | Cancer 20030501 |
| Influence of phenytoin on the disposition of irinotecan: a case report. | Journal of pediatric hematology/oncology 20020201 |
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