Details of the Drug

General Information of Drug (ID: DMAI43O)

• Drug Name: AcGlu-Asp-Val-Val-Leu-Cys-Iqc-Nle-Thr-TyrNH2
• Synonyms: CHEMBL386885; AcGlu-Asp-Val-Val-Leu-Cys-Iqc-Nle-Thr-TyrNH2

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1254.5
  Logarithm of the Partition Coefficient (xlogp); 1.7
  Rotatable Bond Count (rotbonds); 36
  Hydrogen Bond Donor Count (hbonddonor); 15
  Hydrogen Bond Acceptor Count (hbondacc); 18
• Chemical Identifiers:
  Formula: C59H87N11O17S
  IUPAC Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[(3R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
  Canonical SMILES: CCCC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H]2CC3=CC=CC=C3CN2C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C
  InChI: InChI=1S/C59H87N11O17S/c1-9-10-15-38(51(79)66-43(28-71)55(83)64-41(50(60)78)25-34-16-18-37(73)19-17-34)63-56(84)45-26-35-13-11-12-14-36(35)27-70(45)59(87)44(29-88)67-54(82)42(24-30(2)3)65-57(85)48(31(4)5)69-58(86)49(32(6)7)68-53(81)40(21-23-47(76)77)62-52(80)39(61-33(8)72)20-22-46(74)75/h11-14,16-19,30-32,38-45,48-49,71,73,88H,9-10,15,20-29H2,1-8H3,(H2,60,78)(H,61,72)(H,62,80)(H,63,84)(H,64,83)(H,65,85)(H,66,79)(H,67,82)(H,68,81)(H,69,86)(H,74,75)(H,76,77)/t38-,39-,40-,41-,42-,43-,44-,45+,48-,49-/m0/s1
  InChIKey: HGLKSJLIZCXTFK-SEAKOTFTSA-N
• Cross-matching ID:
  PubChem CID: 44388164
  TTD ID: D0VN0H

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.