Details of the Drug

General Information of Drug (ID: DMHR1UE)

• Drug Name: 2H-Isoquinolin-1-one
• Synonyms: 1-Hydroxyisoquinoline; 491-30-5; Isoquinolin-1(2H)-one; isoquinolin-1-ol; 1-Isoquinolinol; 2H-Isoquinolin-1-one; Isocarbostyril; 1(2H)-ISOQUINOLINONE; Isoquinolin-1-one; 489453-23-8; 1(2H)-Isoquinolone; 1,2-dihydroisoquinolin-1-one; 1-hydroxyisoquinolin; isoquinolinol; 87602-67-3; 1(2H)-ISOQUINILONE; Isocarbostyril, 98%; UNII-95EG3HGG1P; 95EG3HGG1P; Isoquinolinone; CHEMBL339695; CHEBI:18350; VDBNYAPERZTOOF-UHFFFAOYSA-N; 1-isoquinolone; oxidoisoquinolinium; EINECS 207-732-1; Isocarbostyril(1-hydroxyisoquinoline); NSC 27273

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); 145.16
  Logarithm of the Partition Coefficient (xlogp); 1.3
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C9H7NO
  IUPAC Name: 2H-isoquinolin-1-one
  Canonical SMILES: C1=CC=C2C(=C1)C=CNC2=O
  InChI: InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)
  InChIKey: VDBNYAPERZTOOF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10284
  ChEBI ID: CHEBI:18350
  CAS Number: 491-30-5
  TTD ID: D07CRG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Poly [ADP-ribose] polymerase 1 (PARP1)	TTVDSZ0	PARP1_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
Poly [ADP-ribose] polymerase 1 (PARP1)	DTT	PARP1	5.01E-05	1.02	2.68

References

• [1] Resistance-modifying agents. 5. Synthesis and biological properties of quinazolinone inhibitors of the DNA repair enzyme poly(ADP-ribose) polymeras... J Med Chem. 1998 Dec 17;41(26):5247-56.