Details of the Drug

General Information of Drug (ID: DMHZ5W3)

• Drug Name: AcAsp-Glu-Cha-Val-Prb-Cpg
• Synonyms: CHEMBL360983; AcAsp-Glu-Cha-Val-Prb-Cpg

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); 842.9
  Logarithm of the Partition Coefficient (xlogp); 1.9
  Rotatable Bond Count (rotbonds); 22
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 13
• Chemical Identifiers:
  Formula: C41H58N6O13
  IUPAC Name: 1-[[(2S,4S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
  Canonical SMILES: CC(C)[C@@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC2(CC2)C(=O)O)OCC3=CC=CC=C3)NC(=O)[C@H](CC4CCCCC4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
  InChI: InChI=1S/C41H58N6O13/c1-23(2)34(39(57)47-21-27(60-22-26-12-8-5-9-13-26)19-31(47)38(56)46-41(16-17-41)40(58)59)45-37(55)29(18-25-10-6-4-7-11-25)44-35(53)28(14-15-32(49)50)43-36(54)30(20-33(51)52)42-24(3)48/h5,8-9,12-13,23,25,27-31,34H,4,6-7,10-11,14-22H2,1-3H3,(H,42,48)(H,43,54)(H,44,53)(H,45,55)(H,46,56)(H,49,50)(H,51,52)(H,58,59)/t27-,28-,29-,30-,31-,34-/m0/s1
  InChIKey: DDYNDQYNGBVAAZ-HWKKFYSMSA-N
• Cross-matching ID:
  PubChem CID: 44388180
  TTD ID: D0D3OV

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.