Details of the Drug

General Information of Drug (ID: DMBGHX7)

Drug Name
AcAsp-Glu-Met-Glu-Nal-Cyse
Synonyms
CHEMBL64618; Ac-Asp-Glu-Met-Glu-Cha-Cys-OH; AcAsp-Glu-Met-Glu-Nal-Cyse; AC1LAAIY; BDBM50096405; AcAsp-Glu-Met-GLu-Cha(beta-cyclohexylalanine)-Cys; Ac-Asp-Glu-Met-Glu-beta-Cyclohexylalanine-Cys-OH; Ac-L-Asp-L-Glu-L-Met-L-Glu-3-Cyclohexyl-L-Ala-L-Cys-OH; (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-hydroxy-4-oxobutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-3-cyclohexyl-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-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) 820.9
Logarithm of the Partition Coefficient (xlogp) -0.3
Rotatable Bond Count (rotbonds) 26
Hydrogen Bond Donor Count (hbonddonor) 11
Hydrogen Bond Acceptor Count (hbondacc) 16
Chemical Identifiers
Formula
C33H52N6O14S2
IUPAC Name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-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](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=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/C33H52N6O14S2/c1-17(40)34-23(15-27(45)46)32(51)36-19(8-10-25(41)42)28(47)37-21(12-13-55-2)30(49)35-20(9-11-26(43)44)29(48)38-22(14-18-6-4-3-5-7-18)31(50)39-24(16-54)33(52)53/h18-24,54H,3-16H2,1-2H3,(H,34,40)(H,35,49)(H,36,51)(H,37,47)(H,38,48)(H,39,50)(H,41,42)(H,43,44)(H,45,46)(H,52,53)/t19-,20-,21-,22-,23-,24-/m0/s1
InChIKey
QFFHVIGQVJVQSD-BTNSXGMBSA-N
Cross-matching ID
PubChem CID
484571
TTD ID
D0FR8Z

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.