Details of the Drug

General Information of Drug (ID: DM3MXT8)

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
Disease Entry ICD 11 Status REF
Hepatitis C virus infection 1E51.1 Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 869.8
Logarithm of the Partition Coefficient (xlogp) 6.4
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C40H49BrN6O9S
IUPAC Name
(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
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
Cross-matching ID
PubChem CID
42601552
CAS Number
801283-95-4
DrugBank ID
DB11808
TTD ID
D06KJQ
VARIDT ID
DR00990

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Human immunodeficiency virus Protease (HIV PR) TT5FNQT POL_HV1B1 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 2011 Pipeline of Boehringer Ingelheim Pharma.