Details of the Drug

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
• #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 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

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.