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

General Information of Drug (ID: DR4930)
Drug Name
BI 201335
Synonyms
Faldaprevir; BI-201335; UNII-958X4J301A; CHEMBL1241348; 958X4J301A; N-[(Cyclopentyloxy)carbonyl]-3-Methyl-L-Valyl-(4r)-4-[(8-Bromo-7-Methoxy-2-{2-[(2-Methylpropanoyl)amino]-1,3-Thiazol-4-Yl}quinolin-4-Yl)oxy]-N-[(1r,2s)-1-Carboxy-2-Ethenylcyclopropyl]-L-Prolinamide; BI 201335; 801283-95-4; BI201335; Faldaprevir [USAN:INN]; SCHEMBL222429; BDBM50336545; SB16712; DB11808
Indication Hepatitis C virus infection [ICD11: 1E50-1E51] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 869.8 Topological Polar Surface Area 227
Heavy Atom Count 57 Rotatable Bond Count 15
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 12
Cross-matching ID
PubChem CID
42601552
CAS Number
801283-95-4
TTD Drug ID
D06KJQ
Formula
C40H49BrN6O9S
Canonical SMILES
CC(C)C(=O)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Br)OC)C(=C2)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC5CCCC5)C(=O)N[C@@]6(C[C@H]6C=C)C(=O)O
InChI
InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1
InChIKey
LLGDPTDZOVKFDU-XUHJSTDZSA-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
BI 201335 M1 PDM010267 N. A. Conjugation - Glycine conjugation 1 Human
BI 201335 M2 PDM010268 N. A. Conjugation - Carnitine conjugation 1 Human
BI 201335 M3 PDM010269 N. A. Hydrolysis - Dipeptide hydrolysis 1 Gut microbial environment
BI 201335 M4 PDM010270
10261098
Hydrolysis - Dipeptide hydrolysis 1 Gut microbial environment
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]
References
1 2011 Pipeline of Boehringer Ingelheim Pharma.
2 Effect of itraconazole on the pharmacokinetics of faldaprevir in healthy subjects

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