Details of the Drug

General Information of Drug (ID: DMB40HC)

• Drug Name: 3-phenyl isoquinolin-1(2H) derivative 1
• Synonyms: PMID27841036-Compound-20
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 413.7
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 4
  Hydrogen Bond Donor Count; 3
  Hydrogen Bond Acceptor Count; 4
• Chemical Identifiers:
  Formula: C17H15BrClFN2O2
  IUPAC Name: 4-(2-aminoethoxy)-3-(4-bromophenyl)-7-fluoro-2H-isoquinolin-1-one;hydrochloride
  Canonical SMILES: C1=CC(=CC=C1C2=C(C3=C(C=C(C=C3)F)C(=O)N2)OCCN)Br.Cl
  InChI: InChI=1S/C17H14BrFN2O2.ClH/c18-11-3-1-10(2-4-11)15-16(23-8-7-20)13-6-5-12(19)9-14(13)17(22)21-15;/h1-6,9H,7-8,20H2,(H,21,22);1H
  InChIKey: BSCLHAQBYMRPSH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 89588629
  TTD ID: D0TD8R

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]
Poly [ADP-ribose] polymerase 2 (PARP2)	TTQ4V96	PARP2_HUMAN	Inhibitor	[1]
Poly [ADP-ribose] polymerase 3 (PARP3)	TTD8MEH	PARP3_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

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] PARP inhibitors as antitumor agents: a patent update (2013-2015).Expert Opin Ther Pat. 2017 Mar;27(3):363-382.