Details of the Drug

General Information of Drug (ID: DME7SAV)

Drug Name
2-benzylisoquinoline-1,3,4-trione
Synonyms
21640-35-7; 2-benzylisoquinoline-1,3,4-trione; 2-BENZYL-ISOQUINOLINE-1,3,4-TRIONE; CHEMBL382859; SCHEMBL13442853; Isoquinoline-1,3,4-trione 2c; BDBM10250; CTK4E7388; DTXSID80463477; ZINC13683129; AKOS015966149; FCH2821819; ACM21640357; 2-Benzylisoquinoline-1,3,4(2H)-trione; 2-Benzylisoquinoline-1,3,4(2H,4H)-trione; 1,3,4(2H)-Isoquinolinetrione,2-(phenylmethyl)-
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): 0 Molecular Weight (mw) 265.26
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H11NO3
IUPAC Name
2-benzylisoquinoline-1,3,4-trione
Canonical SMILES
C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3C(=O)C2=O
InChI
InChI=1S/C16H11NO3/c18-14-12-8-4-5-9-13(12)15(19)17(16(14)20)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKey
MCRWFXGWJMDFON-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11357566
CAS Number
21640-35-7
TTD ID
D09AED

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Caspase-3 (CASP3) TTPF2QI CASP3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Caspase-3 (CASP3) DTT CASP3 3.36E-01 0.03 0.05
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design, synthesis, and biological evaluation of isoquinoline-1,3,4-trione derivatives as potent caspase-3 inhibitors. J Med Chem. 2006 Mar 9;49(5):1613-23.