Details of the Drug

General Information of Drug (ID: DM6PZ45)

• Drug Name: AcAsp-Glu-Dif-Lys-Cha-Cys
• Synonyms: CHEMBL294440; AcAsp-Glu-Dif-Lys-Cha-Cys; AC1LAAJ1; BDBM50096413; AcAsp-Glu-Dif(3,3-diphenylalanine)-Lys-Cha-(beta-cyclohexylalanine)-Cys; Ac-L-Asp-L-Glu-3,3-Diphenyl-L-Ala-L-Lys-3-cyclohexyl-L-Ala-L-Cys-OH; (4S)-4-[[(2S)-2-acetamido-4-hydroxy-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-cyclohexyl-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3,3-diphenylpropan-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): 4:
  Molecular Weight (mw); 912.1
  Logarithm of the Partition Coefficient (xlogp); 0.1
  Rotatable Bond Count (rotbonds); 27
  Hydrogen Bond Donor Count (hbonddonor); 11
  Hydrogen Bond Acceptor Count (hbondacc); 14
• Chemical Identifiers:
  Formula: C44H61N7O12S
  IUPAC Name: (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-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](CCCCN)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C(=O)O
  InChI: InChI=1S/C44H61N7O12S/c1-26(52)46-33(24-36(55)56)42(60)47-31(20-21-35(53)54)40(58)51-38(37(28-15-7-3-8-16-28)29-17-9-4-10-18-29)43(61)48-30(19-11-12-22-45)39(57)49-32(23-27-13-5-2-6-14-27)41(59)50-34(25-64)44(62)63/h3-4,7-10,15-18,27,30-34,37-38,64H,2,5-6,11-14,19-25,45H2,1H3,(H,46,52)(H,47,60)(H,48,61)(H,49,57)(H,50,59)(H,51,58)(H,53,54)(H,55,56)(H,62,63)/t30-,31-,32-,33-,34-,38-/m0/s1
  InChIKey: MMHRSDHCRGNWNY-PHPRXEDMSA-N
• Cross-matching ID:
  PubChem CID: 484572
  TTD ID: D0PT8O

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.