Details of the Drug

General Information of Drug (ID: DM6PZ45)

Drug Name
AcAsp-Glu-Dif-Lys-Cha-Cys
Synonyms
CHEMBL294440; AcAsp-Glu-Dif-Lys-Cha-Cys; AC1LAAJ1; BDBM50096413; AcAsp-Glu-Dif(3,3-diphenylalanine)-Lys-Cha-(beta-cyclohexylalanine)-Cys; Ac-L-Asp-L-Glu-3,3-Diphenyl-L-Ala-L-Lys-3-cyclohexyl-L-Ala-L-Cys-OH; (4S)-4-[[(2S)-2-acetamido-4-hydroxy-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-cyclohexyl-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
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) 912.1
Logarithm of the Partition Coefficient (xlogp) 0.1
Rotatable Bond Count (rotbonds) 27
Hydrogen Bond Donor Count (hbonddonor) 11
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C44H61N7O12S
IUPAC Name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C44H61N7O12S/c1-26(52)46-33(24-36(55)56)42(60)47-31(20-21-35(53)54)40(58)51-38(37(28-15-7-3-8-16-28)29-17-9-4-10-18-29)43(61)48-30(19-11-12-22-45)39(57)49-32(23-27-13-5-2-6-14-27)41(59)50-34(25-64)44(62)63/h3-4,7-10,15-18,27,30-34,37-38,64H,2,5-6,11-14,19-25,45H2,1H3,(H,46,52)(H,47,60)(H,48,61)(H,49,57)(H,50,59)(H,51,58)(H,53,54)(H,55,56)(H,62,63)/t30-,31-,32-,33-,34-,38-/m0/s1
InChIKey
MMHRSDHCRGNWNY-PHPRXEDMSA-N
Cross-matching ID
PubChem CID
484572
TTD ID
D0PT8O

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.