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]

• #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

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]

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.