Details of the Drug

General Information of Drug (ID: DMPQ8Z9)

• Drug Name: AcAsp-Glu-Dif-Glu-Cha-Fab
• Synonyms: CHEMBL349186; AcAsp-Glu-Dif-Glu-Cha-Fab; AC1L9WIG; BDBM50110121; Ac-L-Asp-L-Glu-3,3-Diphenyl-L-Ala-L-Glu-3-cyclohexyl-L-Ala-[(3S)-2-oxo-3-(2,2-difluoroethyl)-betaAla-]-OH; 3-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylamino)-4-carboxy-butyrylamino]-3,3-diphenyl-propionylamino}-4-carboxy-butyrylamino)-3-cyclohexyl-propionylamino]-5,5-difluoro-2-oxo-pentanoic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 959
  Logarithm of the Partition Coefficient (xlogp); 2.9
  Rotatable Bond Count (rotbonds); 28
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 17
• Chemical Identifiers:
  Formula: C45H56F2N6O15
  IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3,3-diphenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
  Canonical SMILES: CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
  InChI: InChI=1S/C45H56F2N6O15/c1-24(54)48-32(23-36(59)60)43(65)49-29(18-20-35(57)58)41(63)53-38(37(26-13-7-3-8-14-26)27-15-9-4-10-16-27)44(66)50-28(17-19-34(55)56)40(62)52-31(21-25-11-5-2-6-12-25)42(64)51-30(22-33(46)47)39(61)45(67)68/h3-4,7-10,13-16,25,28-33,37-38H,2,5-6,11-12,17-23H2,1H3,(H,48,54)(H,49,65)(H,50,66)(H,51,64)(H,52,62)(H,53,63)(H,55,56)(H,57,58)(H,59,60)(H,67,68)/t28-,29-,30-,31-,32-,38-/m0/s1
  InChIKey: FIGPTAABOPCRSH-BHTNCQBCSA-N
• Cross-matching ID:
  PubChem CID: 457393
  TTD ID: D06KJR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hepatitis C virus NS3 helicase (HCV NS3)	TTWXB3E	POLG_HCV1	Inhibitor	[1]

References

• [1] Control of hepatitis C: a medicinal chemistry perspective. J Med Chem. 2005 Jan 13;48(1):1-20.