Details of the Drug

General Information of Drug (ID: DMEW37R)

• Drug Name: Asp-D-Glu-Leu-Glu-Cha-Cys
• Synonyms: CHEMBL303541; Asp-D-Glu-Leu-Glu-Cha-Cys; AC1LAAJ7; BDBM50096402; Asp-D-Glu-Leu-Glu-Cha(beta-cyclohexylanine)-Cys; L-Asp-D-Glu-L-Leu-L-Glu-3-Cyclohexyl-L-Ala-L-Cys-OH; (R)-2-[(S)-2-((S)-2-{(S)-2-[(R)-2-((S)-2-Amino-3-carboxy-propanoylamino)-4-carboxy-butanoylamino]-4-methyl-pentanoylamino}-4-carboxy-butanoylamino)-3-cyclohexyl-propanoylamino]-3-mercapto-propionic acid

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 760.9
  Logarithm of the Partition Coefficient (xlogp); -2.2
  Rotatable Bond Count (rotbonds); 24
  Hydrogen Bond Donor Count (hbonddonor); 11
  Hydrogen Bond Acceptor Count (hbondacc); 15
• Chemical Identifiers:
  Formula: C32H52N6O13S
  IUPAC Name: (4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
  Canonical SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
  InChI: InChI=1S/C32H52N6O13S/c1-16(2)12-21(36-28(46)19(8-10-24(39)40)34-27(45)18(33)14-26(43)44)30(48)35-20(9-11-25(41)42)29(47)37-22(13-17-6-4-3-5-7-17)31(49)38-23(15-52)32(50)51/h16-23,52H,3-15,33H2,1-2H3,(H,34,45)(H,35,48)(H,36,46)(H,37,47)(H,38,49)(H,39,40)(H,41,42)(H,43,44)(H,50,51)/t18-,19+,20-,21-,22-,23-/m0/s1
  InChIKey: ZFRKNLVWQDBGEY-ZKPZVSKHSA-N
• Cross-matching ID:
  PubChem CID: 484574
  TTD ID: D09KTN

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] Inhibition of hepatitis C virus NS3 protease activity by product-based peptides is dependent on helicase domain. Bioorg Med Chem Lett. 2001 Jan 22;11(2):203-6.