Details of the Drug

General Information of Drug (ID: DMHZ5W3)

Drug Name
AcAsp-Glu-Cha-Val-Prb-Cpg
Synonyms CHEMBL360983; AcAsp-Glu-Cha-Val-Prb-Cpg
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) 842.9
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 22
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C41H58N6O13
IUPAC Name
1-[[(2S,4S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Canonical SMILES
CC(C)[C@@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC2(CC2)C(=O)O)OCC3=CC=CC=C3)NC(=O)[C@H](CC4CCCCC4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C41H58N6O13/c1-23(2)34(39(57)47-21-27(60-22-26-12-8-5-9-13-26)19-31(47)38(56)46-41(16-17-41)40(58)59)45-37(55)29(18-25-10-6-4-7-11-25)44-35(53)28(14-15-32(49)50)43-36(54)30(20-33(51)52)42-24(3)48/h5,8-9,12-13,23,25,27-31,34H,4,6-7,10-11,14-22H2,1-3H3,(H,42,48)(H,43,54)(H,44,53)(H,45,55)(H,46,56)(H,49,50)(H,51,52)(H,58,59)/t27-,28-,29-,30-,31-,34-/m0/s1
InChIKey
DDYNDQYNGBVAAZ-HWKKFYSMSA-N
Cross-matching ID
PubChem CID
44388180
TTD ID
D0D3OV

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 Control of hepatitis C: a medicinal chemistry perspective. J Med Chem. 2005 Jan 13;48(1):1-20.