Details of the Drug

General Information of Drug (ID: DMK6HGI)

Drug Name
AcGlu-Dif-Ile-Cha-Cys
Synonyms CHEMBL304005; AcGlu-Dif-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): 3 Molecular Weight (mw) 782
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 21
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C40H55N5O9S
IUPAC Name
(4S)-4-acetamido-5-[[(2S)-1-[[(2R,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic 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@H](CCC(=O)O)NC(=O)C
InChI
InChI=1S/C40H55N5O9S/c1-4-24(2)34(38(51)42-30(22-26-14-8-5-9-15-26)37(50)43-31(23-55)40(53)54)44-39(52)35(45-36(49)29(41-25(3)46)20-21-32(47)48)33(27-16-10-6-11-17-27)28-18-12-7-13-19-28/h6-7,10-13,16-19,24,26,29-31,33-35,55H,4-5,8-9,14-15,20-23H2,1-3H3,(H,41,46)(H,42,51)(H,43,50)(H,44,52)(H,45,49)(H,47,48)(H,53,54)/t24-,29+,30+,31-,34-,35+/m1/s1
InChIKey
WLXMMKXNDCWWHB-KGIQSIOISA-N
Cross-matching ID
PubChem CID
44304858
TTD ID
D04DXC

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.