Details of the Drug

General Information of Drug (ID: DMBA4DK)

Drug Name
APC-6336
Synonyms CRA-6336; HCV therapy, BMS/Arris; HCV therapy, BMS/Axys; Hepatitis C therapy, Axys/BMS; Protease inhibitors, BMS/Arris; Protease inhibitors, BMS/Axys
Indication
Disease Entry ICD 11 Status REF
Hepatitis C virus infection 1E51.1 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 500.4
Logarithm of the Partition Coefficient (xlogp) -1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C21H21N6O7P
IUPAC Name
(2R)-2-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
Canonical SMILES
CN1C2=C(C=CC(=C2)C(=O)N[C@@H](CP(=O)(O)O)C(=O)O)N=C1CC3=NC4=C(N3)C=C(C=C4)C(=O)N
InChI
InChI=1S/C21H21N6O7P/c1-27-16-7-11(20(29)26-15(21(30)31)9-35(32,33)34)3-5-13(16)25-18(27)8-17-23-12-4-2-10(19(22)28)6-14(12)24-17/h2-7,15H,8-9H2,1H3,(H2,22,28)(H,23,24)(H,26,29)(H,30,31)(H2,32,33,34)/t15-/m0/s1
InChIKey
PEXFKSJDXSBOLP-HNNXBMFYSA-N
Cross-matching ID
PubChem CID
72941786
CAS Number
263870-19-5
TTD ID
D0Z0RU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Enzyme unspecific (Enz) TT3C1VN NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800010742)
2 CN patent application no. 103263414, Application of 2,2'-(1,4-phenylene)di(benzimidazole-5-carboxylic acid) in preparation of antitumor drug.