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

General Information of Drug (ID: DR4280)
Drug Name
GS-6620
Synonyms GS-441326; NS5B polymerase inhibitor (HCV infection), Gilead Sciences
Indication Hepatitis C virus infection [ICD11: 1E50-1E51] Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 644.6 Topological Polar Surface Area 210
Heavy Atom Count 45 Rotatable Bond Count 14
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 14
Cross-matching ID
PubChem CID
58059494
CAS Number
1350735-70-4
TTD Drug ID
D0B5RZ
Formula
C29H37N6O9P
Canonical SMILES
C[C@@H](C(=O)OC(C)C)NP(=O)(OC[C@@H]1[C@H]([C@@]([C@](O1)(C#N)C2=CC=C3N2N=CN=C3N)(C)O)OC(=O)C(C)C)OC4=CC=CC=C4
InChI
InChI=1S/C29H37N6O9P/c1-17(2)26(36)42-24-22(43-29(15-30,28(24,6)38)23-13-12-21-25(31)32-16-33-35(21)23)14-40-45(39,44-20-10-8-7-9-11-20)34-19(5)27(37)41-18(3)4/h7-13,16-19,22,24,38H,14H2,1-6H3,(H,34,39)(H2,31,32,33)/t19-,22+,24+,28+,29-,45?/m0/s1
InChIKey
YAAQYJCOIFNMKX-CVANIGNKSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
GS-465124 DM016275
68039922
Unclear - Unclear 1 [2]
GS-6620 Metabolite A DM017991 N. A. Unclear - Unclear 1 [2]
GS-6620 Metabolite B DM017992 N. A. Unclear - Unclear 2 [2]
GS-6620 Metabolite X DM017989 N. A. Unclear - Unclear 2 [2]
GS-558272 DM016098
44468355
Unclear - Unclear 3 [2]
GS-441285 DM016099
44470275
Unclear - Unclear 4 [2]
GS-639477 DM017990 N. A. Unclear - Unclear 4 [2]
GS-441326 DM016100
44470276
Unclear - Unclear 5 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR009762 GS-6620 GS-465124 Unclear - Unclear CES2 [2]
MR009768 GS-6620 GS-6620 Metabolite A Unclear - Unclear CAT ... [2]
MR009763 GS-465124 GS-6620 Metabolite X Unclear - Unclear CAT ... [2]
MR009769 GS-6620 Metabolite A GS-6620 Metabolite B Unclear - Unclear Unclear [2]
MR009764 GS-6620 Metabolite X GS-558272 Unclear - Unclear HINT1 [2]
MR009765 GS-558272 GS-639477 Unclear - Unclear Unclear [2]
MR009767 GS-558272 GS-441285 Unclear - Unclear Unclear [2]
MR009766 GS-639477 GS-441326 Unclear - Unclear Unclear [2]
⏷ Show the Full List of 8 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Adenosine 5'-monophosphoramidase (HINT1) DME0215 Homo sapiens
HINT1_HUMAN
3.2.1.45
[2]
Carboxylesterase 1 (CES1) DME0054 Homo sapiens
EST1_HUMAN
3.1.1.1
[2]
Carboxylesterase 2 (CES2) DME0057 Homo sapiens
EST2_HUMAN
3.1.1.1
[2]
Catechol 1,2-dioxygenase (catA) DMEN385 . Not Available Not Available [2]
References
1 ClinicalTrials.gov (NCT01316237) A Study Evaluating the Safety, Tolerability, Pharmacokinetics and Antiviral Activity of GS-6620 in Treatment Naive Subjects With Chronic Hepatitis C Virus Infection. U.S. National Institutes of Health.
2 Metabolism and pharmacokinetics of the anti-hepatitis C virus nucleotide prodrug GS-6620

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