Details of the Drug

General Information of Drug (ID: DMVPSXW)

• Drug Name: 5-aminoisoquinolin-1(2H)-one
• Synonyms: 5-aminoisoquinolin-1(2H)-one; 93117-08-9; 5-amino-2H-isoquinolin-1-one; 5-AMINOISOQUINOLIN-1-OL; 5-amino-1,2-dihydroisoquinolin-1-one; 5-AIQ; CHEMBL446240; 5-Amino-2H-isoquinoin-1-one; 5-AMINO-1(2H)-ISOQUINOLINONE; 5-aminoisoquinolinone; 4pnq; 32X; AC1Q6DVG; AC1L1CUR; 5-Amino-1-isoquinolinol; SCHEMBL215327; 5-Amino-1-hydroxyisoquinoline; BDBM27503; 5-amino-isoquinolin-1(2h)-one; 5-amino isoquinolin-1(2h)-one; CTK5H2122; DTXSID90274354; 1(2H)-Isoquinolinone,5-amino-; MolPort-008-423-043; MolPort-004-803-197

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); 160.17
  Logarithm of the Partition Coefficient (xlogp); 0.7
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C9H8N2O
  IUPAC Name: 5-amino-2H-isoquinolin-1-one
  Canonical SMILES: C1=CC2=C(C=CNC2=O)C(=C1)N
  InChI: InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)
  InChIKey: SVASVGVAQIVSEZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2072
  ChEBI ID: CHEBI:103965
  CAS Number: 93117-08-9
  TTD ID: D07WPL

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] Design, synthesis, and evaluation in vitro of quinoline-8-carboxamides, a new class of poly(adenosine-diphosphate-ribose)polymerase-1 (PARP-1) inhi... J Med Chem. 2009 Feb 12;52(3):868-77.