Details of the Drug

General Information of Drug (ID: DMDH5EJ)

• Drug Name: AcAsp-Glu-Cha-Val-Prb-Cys
• Synonyms: AcAsp-Glu-Cha-Val-Prb-Cys; CHEMBL179963

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); 863
  Logarithm of the Partition Coefficient (xlogp); 1.9
  Rotatable Bond Count (rotbonds); 23
  Hydrogen Bond Donor Count (hbonddonor); 9
  Hydrogen Bond Acceptor Count (hbondacc); 14
• Chemical Identifiers:
  Formula: C40H58N6O13S
  IUPAC Name: (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[(1-carboxy-2-sulfanylethyl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
  Canonical SMILES: CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC(CS)C(=O)O)OCC2=CC=CC=C2)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
  InChI: InChI=1S/C40H58N6O13S/c1-22(2)34(39(56)46-19-26(59-20-25-12-8-5-9-13-25)17-31(46)38(55)44-30(21-60)40(57)58)45-37(54)28(16-24-10-6-4-7-11-24)43-35(52)27(14-15-32(48)49)42-36(53)29(18-33(50)51)41-23(3)47/h5,8-9,12-13,22,24,26-31,34,60H,4,6-7,10-11,14-21H2,1-3H3,(H,41,47)(H,42,53)(H,43,52)(H,44,55)(H,45,54)(H,48,49)(H,50,51)(H,57,58)/t26-,27+,28+,29+,30?,31+,34+/m1/s1
  InChIKey: UINXWQSPCZCPNY-MKVQYLHRSA-N
• Cross-matching ID:
  PubChem CID: 44388179
  TTD ID: D05EDA

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.