Details of the Drug

General Information of Drug (ID: DMA5FEM)

• Drug Name: 4-benzylphthalazin-1(2H)-one
• Synonyms: 4-Benzyl-1(2H)-phthalazinone; 4-benzylphthalazin-1(2H)-one; 32003-14-8; 4-Benzyl-2H-phthalazin-1-one; 4-benzyl-1,2-dihydrophthalazin-1-one; CHEMBL66761; JUCCMEHWBGPJKS-UHFFFAOYSA-N; benzylphthalazinone; phthalazinone, 1; 4-benzyl-phthalazone; AC1LDDNC; SMR000135223; AC1Q6GZZ; ChemDiv2_000142; Cambridge id 5241846; Oprea1_151142; Oprea1_623913; CBDivE_015258; MLS000530246; SCHEMBL863462; CTK4G8063; BDBM27660; DTXSID30346948; MolPort-001-796-654; HMS2379K10; HMS1369G10; 4-benzyl-2-hydrophthalazin-1-one; 4-Benzyl-1(2H)-phthalazinone #

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); 236.27
  Logarithm of the Partition Coefficient (xlogp); 2.6
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C15H12N2O
  IUPAC Name: 4-benzyl-2H-phthalazin-1-one
  Canonical SMILES: C1=CC=C(C=C1)CC2=NNC(=O)C3=CC=CC=C32
  InChI: InChI=1S/C15H12N2O/c18-15-13-9-5-4-8-12(13)14(16-17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18)
  InChIKey: JUCCMEHWBGPJKS-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 616651
  CAS Number: 32003-14-8
  TTD ID: D08QWR

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 cytoprotective effect of 2-aminothiazole analogues as potent poly(ADP-ribose) polymerase-1 inhibitors. J Med Chem. 2009 Feb 12;52(3):718-25.