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

General Information of Drug (ID: DR1676)
Drug Name
Velpatasvir
Synonyms
Velpatasvir; Velpatasvir [USAN:INN]; Verpatasvir; KCU0C7RS7Z; 1377049-84-7; GS 5816; GS-5816; GS5816; UNII-KCU0C7RS7Z; methyl {(2S)-1-[(2S,5S)-2-(9-{2-[(2S,4S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-4-yl}-1,11-dihydro[2]benzopyrano[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
Indication Viral hepatitis [ICD11: 1E51] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 883 Topological Polar Surface Area 193
Heavy Atom Count 65 Rotatable Bond Count 13
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 10
Cross-matching ID
PubChem CID
67683363
ChEBI ID
CHEBI:133009
CAS Number
1377049-84-7
Formula
C49H54N8O8
Canonical SMILES
CC1CCC(N1C(=O)C(C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)C8CC(CN8C(=O)C(C9=CC=CC=C9)NC(=O)OC)COC
InChI
1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1
InChIKey
FHCUMDQMBHQXKK-CDIODLITSA-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
Desmethyl-velpatasvir DM003040
142307971
Oxidation - O-Demethylation 1 [6]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR002505 Velpatasvir Desmethyl-velpatasvir Oxidation - O-Demethylation CYP3A4 ... [6]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2B6 (CYP2B6) DME0020 Homo sapiens
CP2B6_HUMAN
1.14.14.1
[2]
Cytochrome P450 2B6 (CYP2B6) DME0020 Homo sapiens
CP2B6_HUMAN
1.14.14.1
[3]
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[4]
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[3]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[5]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
⏷ Show the Full List of 6  DME(s)
References
1 Velpatasvir was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Epclusa- European Medicines Agency - European Union
3 Preclinical Pharmacokinetics and First-in-Human Pharmacokinetics, Safety, and Tolerability of Velpatasvir, a Pangenotypic Hepatitis C Virus NS5A Inhibitor, in Healthy Subjects
4 FDA Label of Vosevi. The 2020 official website of the U.S. Food and Drug Administration.
5 Product characteristics of Epclusa.
6 A simple and sensitive HPLC-FL method for bioanalysis of velpatasvir, a novel hepatitis C virus NS5A inhibitor, in rat plasma: Investigation of factors determining its oral bioavailability J Chromatogr B Analyt Technol Biomed Life Sci. 2022 Oct 1;1208:123399. doi: 10.1016/j.jchromb.2022.123399.

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