Details of the Drug

General Information of Drug (ID: DM3DE9Z)

• Drug Name: 2-allylisoquinoline-1,3,4-trione
• Synonyms: 807334-89-0; 1,3,4(2H)-Isoquinolinetrione, 2-(2-propenyl)-; 2-allylisoquinoline-1,3,4-trione; CHEMBL381777; Isoquinoline-1,3,4-trione 2b; SCHEMBL13442855; CTK2I7309; BDBM10249; DTXSID20469711; ZINC13683126; AKOS015966148

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); 215.2
  Logarithm of the Partition Coefficient (xlogp); 1.4
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C12H9NO3
  IUPAC Name: 2-prop-2-enylisoquinoline-1,3,4-trione
  Canonical SMILES: C=CCN1C(=O)C2=CC=CC=C2C(=O)C1=O
  InChI: InChI=1S/C12H9NO3/c1-2-7-13-11(15)9-6-4-3-5-8(9)10(14)12(13)16/h2-6H,1,7H2
  InChIKey: RFPACNBGGYBCGT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11629882
  CAS Number: 807334-89-0
  TTD ID: D0B8HU

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.