General Information of Drug (ID: DMHW9GL)

Drug Name
2-methylisoquinoline-1,3,4-trione
Synonyms
2-methylisoquinoline-1,3,4(2H)-trione; 21640-33-5; 2-methyl-isoquinoline-1,3,4-trione; 2-methylisoquinoline-1,3,4-trione; 2-methyl-1,2,3,4-tetrahydroisoquinoline-1,3,4-trione; N-methylphthalonimide; AC1LVZDH; AC1Q3XNZ; 1,3,4(2H)-Isoquinolinetrione, 2-methyl-; CHEMBL381480; SCHEMBL13442852; Isoquinoline-1,3,4-trione 2a; CTK4E7387; BDBM10248; DTXSID90364926; MolPort-001-798-932; ZINC2030689; CS-D0370; FCH830488; STK368698; AKOS005444509; MCULE-7985115369; ACM21640335; 2-methyl-1,3,4(2H)-isoquinolinetrione; AK325966
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) 189.17
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C10H7NO3
IUPAC Name
2-methylisoquinoline-1,3,4-trione
Canonical SMILES
CN1C(=O)C2=CC=CC=C2C(=O)C1=O
InChI
InChI=1S/C10H7NO3/c1-11-9(13)7-5-3-2-4-6(7)8(12)10(11)14/h2-5H,1H3
InChIKey
LSVJISCDJHIYOW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1714901
CAS Number
21640-33-5
TTD ID
D0FZ7W

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.