Details of the Drug

General Information of Drug (ID: DM1DWCP)

Drug Name
AcDif-Ile-Cha-Cys
Synonyms CHEMBL293631; AcDif-Ile-Cha-Cys
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 652.8
Logarithm of the Partition Coefficient (xlogp) 5.8
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C35H48N4O6S
IUPAC Name
(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-sulfanylpropanoic acid
Canonical SMILES
CC[C@@H](C)[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CS)C(=O)O)NC(=O)[C@H](C(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)C
InChI
InChI=1S/C35H48N4O6S/c1-4-22(2)30(33(42)37-27(20-24-14-8-5-9-15-24)32(41)38-28(21-46)35(44)45)39-34(43)31(36-23(3)40)29(25-16-10-6-11-17-25)26-18-12-7-13-19-26/h6-7,10-13,16-19,22,24,27-31,46H,4-5,8-9,14-15,20-21H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)(H,39,43)(H,44,45)/t22-,27+,28-,30-,31+/m1/s1
InChIKey
IIYOAVWUFJFCOP-SHQUAMPASA-N
Cross-matching ID
PubChem CID
44305023
TTD ID
D0L7PQ

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.