Details of the Drug

General Information of Drug (ID: DMEB8UA)

• Drug Name: AcAsp-Glu-Dif-Glu-Cha-Cys
• Synonyms: CHEMBL417559; Ac-Asp-Glu-Dif-Glu-Cha-Cys-OH; AcAsp-Glu-Dif-Glu-Cha-Cys; (4S)-4-[[(2S)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1S)-1-benzhydryl-2-[[(1S)-1-[[(1S)-1-(cyclohexylmethyl)-2-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid; AC1LA689; BDBM50084685; Ac-Asp-Glu-3,3-Diphenylalanine-GLu-beta-Cyclohexylalanine-Cys-OH; Ac-L-Asp-L-Glu-3,3-Diphenyl-L-Ala-L-Glu-3-cyclohexyl-L-Ala-L-Cys-OH

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); 913
  Logarithm of the Partition Coefficient (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 26
  Hydrogen Bond Donor Count (hbonddonor); 11
  Hydrogen Bond Acceptor Count (hbondacc); 15
• Chemical Identifiers:
  Formula: C43H56N6O14S
  IUPAC Name: (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-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](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C(=O)O
  InChI: InChI=1S/C43H56N6O14S/c1-24(50)44-31(22-35(55)56)41(60)45-29(18-20-34(53)54)39(58)49-37(36(26-13-7-3-8-14-26)27-15-9-4-10-16-27)42(61)46-28(17-19-33(51)52)38(57)47-30(21-25-11-5-2-6-12-25)40(59)48-32(23-64)43(62)63/h3-4,7-10,13-16,25,28-32,36-37,64H,2,5-6,11-12,17-23H2,1H3,(H,44,50)(H,45,60)(H,46,61)(H,47,57)(H,48,59)(H,49,58)(H,51,52)(H,53,54)(H,55,56)(H,62,63)/t28-,29-,30-,31-,32-,37-/m0/s1
  InChIKey: UJAUCRPOZPWCGV-XJJOYFJPSA-N
• Cross-matching ID:
  PubChem CID: 482211
  TTD ID: D0K9BF

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.