Details of the Drug

General Information of Drug (ID: DM8MVU4)

• Drug Name: 4-benzyl-2-methylphthalazin-1(2H)-one
• Synonyms: CHEMBL304747; AC1LDJCK; 4-benzyl-2-methylphthalazin-1(2H)-one; 4-Benzyl-2-methyl-1(2H)-phthalazinone; SCHEMBL8556390; KUTSOIMAOFABLX-UHFFFAOYSA-N; 4-benzyl-2-methylphthalazin-1-one; BDBM50131423; 4-Benzyl-2-methyl-2H-phthalazin-1-one; 4-Benzyl-2-methyl-1(2H)-phthalazinone #; 4-Benzyl-1,2-dihydro-2-methyl-1-oxophthalazine

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); 250.29
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C16H14N2O
  IUPAC Name: 4-benzyl-2-methylphthalazin-1-one
  Canonical SMILES: CN1C(=O)C2=CC=CC=C2C(=N1)CC3=CC=CC=C3
  InChI: InChI=1S/C16H14N2O/c1-18-16(19)14-10-6-5-9-13(14)15(17-18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
  InChIKey: KUTSOIMAOFABLX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 619552
  TTD ID: D0J9ZF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor alpha-1A (ADRA1A)	TTNGILX	ADA1A_HUMAN	Inhibitor	[1]
Adrenergic receptor alpha-1D (ADRA1D)	TT34BHT	ADA1D_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
Adrenergic receptor alpha-1A (ADRA1A)	DTT	ADRA1A	9.43E-01	-0.03	-0.25

References

• [1] Vasorelaxant activity of phthalazinones and related compounds. Bioorg Med Chem Lett. 2006 May 15;16(10):2786-90.