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

General Information of Drug (ID: DR1838)
Drug Name
RO-5190591
Synonyms
DANOPREVIR; Danoprevir (ITMN-191); Danoprevir (ITMN191); Danoprevir (RG7227); Danoprevir [USAN:INN]; ITMN 191; ITMN B; ITMN-191; Intermune ITMN-191; R 05190591; R 7227; R-7227; RG7227; RO5190591; SCHEMBL2289034; ZINC29058869; (2R,6S,13aS,14aR,16aS,Z)-6-((tert-butoxycarbonyl)amino)-14a-((cyclopropylsulfonyl)carbamoyl)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1; 850876-88-9; 911Z9PCQ5F; AOB87156; C35H46FN5O9S; CHEMBL258734; DB11779; MLS006011139; R7227; UNII-911Z9PCQ5F; s1183
Indication Viral hepatitis [ICD11: 1E51] Phase 2 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 731.8 Topological Polar Surface Area 189
Heavy Atom Count 51 Rotatable Bond Count 8
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 10
Cross-matching ID
PubChem CID
11285588
CAS Number
850876-88-9
TTD Drug ID
D0R9MN
Formula
C35H46FN5O9S
Canonical SMILES
CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)C(=O)NS(=O)(=O)C6CC6
InChI
1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27+,28+,35-/m1/s1
InChIKey
ZVTDLPBHTSMEJZ-JSZLBQEHSA-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
RO-5190591 Metabolite M1 DM004217 N. A. Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004609 RO-5190591 RO-5190591 Metabolite M1 Unclear CYP3A4 [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 2011 Pipeline of InterMune.
2 Comprehensive Medicinal Chemistry III. Page: 569.
3 Impact of low-dose ritonavir on danoprevir pharmacokinetics: results of computer-based simulations and a clinical drug-drug interaction study

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