Details of the Drug

General Information of Drug (ID: DMR853M)

• Drug Name: 5-amino-3,4-dihydroisoquinolin-1(2H)-one
• Synonyms: 5-amino-3,4-dihydroisoquinolin-1(2H)-one; 129075-53-2; CHEMBL594759; SCHEMBL7581623; RTPKPVYTPRJRBY-UHFFFAOYSA-N; ZINC45353622; BDBM50306284; AKOS023598631; AB53700; FCH1123505; KS-9128; CM10348; AJ-110485; 5-amino-3,4-dihydro-1(2H)-isoquinolinone; EN300-254419

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); 162.19
  Logarithm of the Partition Coefficient (xlogp); 0.6
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C9H10N2O
  IUPAC Name: 5-amino-3,4-dihydro-2H-isoquinolin-1-one
  Canonical SMILES: C1CNC(=O)C2=C1C(=CC=C2)N
  InChI: InChI=1S/C9H10N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-3H,4-5,10H2,(H,11,12)
  InChIKey: RTPKPVYTPRJRBY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 18369509
  CAS Number: 129075-53-2
  TTD ID: D05RXG

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] Discovery and SAR of novel, potent and selective hexahydrobenzonaphthyridinone inhibitors of poly(ADP-ribose)polymerase-1 (PARP-1). Bioorg Med Chem Lett. 2010 Jan 15;20(2):448-52.