Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR4464)
Drug Name
GS-9857
Synonyms .
Indication Hepatitis C virus infection [ICD11: 1E50-1E51] Phase 2 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 868.9 Topological Polar Surface Area 204
Heavy Atom Count 60 Rotatable Bond Count 9
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 15
Cross-matching ID
PubChem CID
89921642
CAS Number
1535212-07-7
TTD Drug ID
D07TYE
Formula
C40H52F4N6O9S
Canonical SMILES
CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]3(C[C@H]3C(F)F)C(=O)NS(=O)(=O)C4(CC4)C)C(=O)[C@@H](NC(=O)O[C@@H]5C[C@H]5CCCCC(C6=NC7=C(C=C(C=C7)OC)N=C6O2)(F)F)C(C)(C)C
InChI
InChI=1S/C40H52F4N6O9S/c1-7-22-27-19-50(28(22)32(51)48-39(18-23(39)31(41)42)35(53)49-60(55,56)38(5)14-15-38)34(52)30(37(2,3)4)47-36(54)59-26-16-20(26)10-8-9-13-40(43,44)29-33(58-27)46-25-17-21(57-6)11-12-24(25)45-29/h11-12,17,20,22-23,26-28,30-31H,7-10,13-16,18-19H2,1-6H3,(H,47,54)(H,48,51)(H,49,53)/t20-,22-,23+,26-,27+,28+,30-,39-/m1/s1
InChIKey
MZBLZLWXUBZHSL-FZNJKFJKSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
GS-9857 M1 PDM010235 N. A. Hydrolysis - Hydrolysis of cyclic tertiary carboxamide 1 Human
GS-9857 M2 PDM010236 N. A. Conjugation - N-Glucuronidation of sulfonamide 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 ClinicalTrials.gov (NCT02202980) Efficacy and Safety of Oral Regimens for the Treatment of Chronic HCV Infection. U.S. National Institutes of Health.
2 Review of Clinically Relevant Drug Interactions with Next Generation Hepatitis C Direct-acting Antiviral Agents

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.