Details of the Drug

General Information of Drug (ID: DMKDEWH)

• Drug Name: AcDif-Glu-Cha-Cys
• Synonyms: CHEMBL62433; AcDif-Glu-Cha-Cys; AC1LAAI7; Ac-Dif-Glu-Cha-Cys-OH; BDBM50096401; Ac-3,3-Diphenyl-L-Ala-L-Glu-3-cyclohexyl-L-Ala-L-Cys-OH; AcDif(3,3-diphenylalanine)-Glu-Cha(beta-cyclohexylalanine)-Cys; (4S)-4-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-5-[[(2S)-3-cyclohexyl-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 668.8
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 17
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C34H44N4O8S
  IUPAC Name: (4S)-4-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
  Canonical SMILES: CC(=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](CS)C(=O)O
  InChI: InChI=1S/C34H44N4O8S/c1-21(39)35-30(29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)33(44)36-25(17-18-28(40)41)31(42)37-26(19-22-11-5-2-6-12-22)32(43)38-27(20-47)34(45)46/h3-4,7-10,13-16,22,25-27,29-30,47H,2,5-6,11-12,17-20H2,1H3,(H,35,39)(H,36,44)(H,37,42)(H,38,43)(H,40,41)(H,45,46)/t25-,26-,27-,30-/m0/s1
  InChIKey: CJVPMARHOWZLLI-YRUYCOJQSA-N
• Cross-matching ID:
  PubChem CID: 484562
  TTD ID: D0I8WU

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] Inhibition of hepatitis C virus NS3 protease activity by product-based peptides is dependent on helicase domain. Bioorg Med Chem Lett. 2001 Jan 22;11(2):203-6.