Details of the Drug

General Information of Drug (ID: DM6T09B)

Drug Name
Ac-Glu-Cha-Cys
Synonyms
CHEMBL303340; Ac-Glu-Cha-Cys; AcGlu-Cha-Cys; AC1NRQFL; AcGlu-.beta.-Cyclohexylalanine-Cys; BDBM50096406; Ac-L-Glu-3-Cyclohexyl-L-Ala-L-Cys-OH; (4S)-4-acetamido-5-[[(2S)-3-cyclohexyl-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid; (4S)-4-acetamido-5-[[(1S)-1-(cyclohexylmethyl)-2-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic 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): 2 Molecular Weight (mw) 445.5
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C19H31N3O7S
IUPAC Name
(4S)-4-acetamido-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES
CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C19H31N3O7S/c1-11(23)20-13(7-8-16(24)25)17(26)21-14(9-12-5-3-2-4-6-12)18(27)22-15(10-30)19(28)29/h12-15,30H,2-10H2,1H3,(H,20,23)(H,21,26)(H,22,27)(H,24,25)(H,28,29)/t13-,14-,15-/m0/s1
InChIKey
JOZDKRPORTUAIW-KKUMJFAQSA-N
Cross-matching ID
PubChem CID
5271014
TTD ID
D08AXB

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.