Details of the Drug

General Information of Drug (ID: DMA7ZSY)

• Drug Name: AcAsp-Glu-Dif-Ile-Cha-Cys-Pro-Nle-Asp-ValNH2

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1320.6
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 38
  Hydrogen Bond Donor Count (hbonddonor); 14
  Hydrogen Bond Acceptor Count (hbondacc); 18
• Chemical Identifiers:
  Formula: C64H93N11O17S
  IUPAC Name: (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[(2R)-2-[[1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
  Canonical SMILES: CCCCC(C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](C(C)CC)NC(=O)[C@H](C(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
  InChI: InChI=1S/C64H93N11O17S/c1-7-9-26-41(56(84)69-45(33-50(81)82)60(88)72-52(35(3)4)55(65)83)68-61(89)47-27-19-30-75(47)64(92)46(34-93)71-58(86)43(31-38-20-13-10-14-21-38)70-62(90)53(36(5)8-2)73-63(91)54(51(39-22-15-11-16-23-39)40-24-17-12-18-25-40)74-57(85)42(28-29-48(77)78)67-59(87)44(32-49(79)80)66-37(6)76/h11-12,15-18,22-25,35-36,38,41-47,51-54,93H,7-10,13-14,19-21,26-34H2,1-6H3,(H2,65,83)(H,66,76)(H,67,87)(H,68,89)(H,69,84)(H,70,90)(H,71,86)(H,72,88)(H,73,91)(H,74,85)(H,77,78)(H,79,80)(H,81,82)/t36?,41?,42-,43-,44-,45-,46-,47+,52-,53-,54-/m0/s1
  InChIKey: BZVYIEQNRWILPS-CPLDFCFASA-N
• Cross-matching ID:
  PubChem CID: 44388154
  TTD ID: D0BP1S

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.