Details of the Drug

General Information of Drug (ID: DMDH5EJ)

Drug Name
AcAsp-Glu-Cha-Val-Prb-Cys
Synonyms AcAsp-Glu-Cha-Val-Prb-Cys; CHEMBL179963
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) 863
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 23
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C40H58N6O13S
IUPAC Name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[(1-carboxy-2-sulfanylethyl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC(CS)C(=O)O)OCC2=CC=CC=C2)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C40H58N6O13S/c1-22(2)34(39(56)46-19-26(59-20-25-12-8-5-9-13-25)17-31(46)38(55)44-30(21-60)40(57)58)45-37(54)28(16-24-10-6-4-7-11-24)43-35(52)27(14-15-32(48)49)42-36(53)29(18-33(50)51)41-23(3)47/h5,8-9,12-13,22,24,26-31,34,60H,4,6-7,10-11,14-21H2,1-3H3,(H,41,47)(H,42,53)(H,43,52)(H,44,55)(H,45,54)(H,48,49)(H,50,51)(H,57,58)/t26-,27+,28+,29+,30?,31+,34+/m1/s1
InChIKey
UINXWQSPCZCPNY-MKVQYLHRSA-N
Cross-matching ID
PubChem CID
44388179
TTD ID
D05EDA

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.