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

General Information of Drug (ID: DR0789)
Drug Name
Grazoprevir
Synonyms
Grazoprevir; Grazoprevir [INN]; Grazoprevir anhydrous; MK 5172; MK-5172; MK5172; OBMNJSNZOWALQB-NCQNOWPTSA-N; SCHEMBL2175313; (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide; 1350514-68-9; 8YE81R1X1J; CHEBI:132975; CHEMBL2063090; DTXSID50159234; EX-A2253; UNII-8YE81R1X1J
Indication Viral hepatitis [ICD11: 1E51] Phase 4 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 766.9 Topological Polar Surface Area 204
Heavy Atom Count 54 Rotatable Bond Count 8
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 11
Cross-matching ID
PubChem CID
44603531
ChEBI ID
CHEBI:132975
CAS Number
1350514-68-9
Formula
C38H50N6O9S
Canonical SMILES
CC(C)(C)C1C(=O)N2CC(CC2C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCCC7CC7OC(=O)N1
InChI
1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1
InChIKey
OBMNJSNZOWALQB-NCQNOWPTSA-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
Unclear DM009999 N. A. Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007240 Grazoprevir Unclear Unclear CYP3A [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A (CYP3A) DMEN065 . Not Available Not Available [2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
References
1 ClinicalTrials.gov (NCT03144635) A Study for G1b CHC Patients With CKD-3 Treated With Grazoprevir Plus Elbasvir.
2 FDA:Grazoprevir
3 FDA label of Elbasvir and grazoprevir. The 2020 official website of the U.S. Food and Drug Administration.

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