Details of the Drug

General Information of Drug (ID: DM0BV9I)

Drug Name
AcGlu-Dif-Glu-Cha-Cys
Synonyms
CHEMBL431559; AcGlu-Dif-Glu-Cha-Cys; AC1LAAI4; Ac-Glu-Dif-Glu-Cha-Cys-OH; BDBM50096407; Ac-L-Glu-3,3-Diphenyl-L-Ala-L-Glu-3-cyclohexyl-L-Ala-L-Cys-OH; AcGlu-Dif(3,3-diphenylalanine)-Glu-Cha(beta-cychohexylalanine)-Cys; (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxy-1,5-dioxopentan-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) 797.9
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 22
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C39H51N5O11S
IUPAC Name
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES
CC(=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](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C39H51N5O11S/c1-23(45)40-27(17-19-31(46)47)36(51)44-34(33(25-13-7-3-8-14-25)26-15-9-4-10-16-26)38(53)41-28(18-20-32(48)49)35(50)42-29(21-24-11-5-2-6-12-24)37(52)43-30(22-56)39(54)55/h3-4,7-10,13-16,24,27-30,33-34,56H,2,5-6,11-12,17-22H2,1H3,(H,40,45)(H,41,53)(H,42,50)(H,43,52)(H,44,51)(H,46,47)(H,48,49)(H,54,55)/t27-,28-,29-,30-,34-/m0/s1
InChIKey
JVFCWJBRHCCRTF-ULYIESCMSA-N
Cross-matching ID
PubChem CID
484561
TTD ID
D04LUF

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.