Details of the Drug

General Information of Drug (ID: DM3W68X)

• Drug Name: AcAsp-Glu-Dif-Ile-Cha-Cys-Iqc-Nle-Thr-TyrNH2
• Synonyms: N-{[(3R)-2-(N-Acetyl-L-alpha-aspartyl-L-alpha-glutamyl-3,3-diphenyl-L-alanyl-L-alloisoleucyl-3-cyclohexyl-L-alanyl-L-cysteinyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}-L-norleucyl-L-seryl-L-tyrosinamide

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1418.7
  Logarithm of the Partition Coefficient (xlogp); 5.2
  Rotatable Bond Count (rotbonds); 38
  Hydrogen Bond Donor Count (hbonddonor); 15
  Hydrogen Bond Acceptor Count (hbondacc); 18
• Chemical Identifiers:
  Formula: C72H95N11O17S
  IUPAC Name: (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(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]-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: 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](CC4CCCCC4)NC(=O)[C@H](C(C)CC)NC(=O)[C@H](C(C5=CC=CC=C5)C6=CC=CC=C6)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
  InChI: InChI=1S/C72H95N11O17S/c1-5-7-27-50(64(92)79-55(39-84)68(96)77-52(63(73)91)34-44-28-30-49(86)31-29-44)76-69(97)57-36-47-25-17-18-26-48(47)38-83(57)72(100)56(40-101)80-66(94)53(35-43-19-11-8-12-20-43)78-70(98)61(41(3)6-2)81-71(99)62(60(45-21-13-9-14-22-45)46-23-15-10-16-24-46)82-65(93)51(32-33-58(87)88)75-67(95)54(37-59(89)90)74-42(4)85/h9-10,13-18,21-26,28-31,41,43,50-57,60-62,84,86,101H,5-8,11-12,19-20,27,32-40H2,1-4H3,(H2,73,91)(H,74,85)(H,75,95)(H,76,97)(H,77,96)(H,78,98)(H,79,92)(H,80,94)(H,81,99)(H,82,93)(H,87,88)(H,89,90)/t41?,50-,51-,52-,53-,54-,55-,56-,57+,61-,62-/m0/s1
  InChIKey: NAFMHFOWWVFCTM-BPJKRSAYSA-N
• Cross-matching ID:
  PubChem CID: 16133705
  TTD ID: D0R5QX

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.