Details of the Drug

General Information of Drug (ID: DM4EHVB)

Drug Name
PPI-668
Indication
Disease Entry ICD 11 Status REF
Hepatitis C virus infection 1E51.1 Phase 2 [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
3		 Molecular Weight 835.8
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 12
Hydrogen Bond Donor Count 6
Hydrogen Bond Acceptor Count 8
Chemical Identifiers
Formula
C42H52Cl2N8O6
IUPAC Name
methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride
Canonical SMILES
CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)C4=CC5=C(C=C4)C=C(C=C5)C6=CN=C(N6)[C@@H]7CCCN7C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC.Cl.Cl
InChI
InChI=1S/C42H50N8O6.2ClH/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-33(49)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-10-8-18-50(34)40(52)36(24(3)4)48-42(54)56-6;;/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54);2*1H/t33-,34-,35-,36-;;/m0../s1
InChIKey
JYLMWUZJMRNMDA-SPRBZRACSA-N
Cross-matching ID
PubChem CID
71665718
CAS Number
1303533-81-4
TTD ID
D0D6MV
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hepatitis C virus Non-structural 5A (HCV NS5A) TTCJ2X8 POLG_HCV1 Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01859962) Study of PPI-668, BI 207127 and Faldaprevir, With and Without Ribavirin, in the Treatment of Chronic Hepatitis C. U.S. National Institutes of Health.
2 Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.