Details of the Drug

General Information of Drug (ID: DMNYQGV)

• Drug Name: 4-(4-chlorobenzyl)-2-methylphthalazin-1(2H)-one
• Synonyms: CHEMBL67457; 4-(4-chlorobenzyl)-2-methylphthalazin-1(2H)-one; 4-[(4-chlorophenyl)methyl]-2-methyl-phthalazin-1-one; BDBM50131411; 4-(4-Chloro-benzyl)-2-methyl-2H-phthalazin-1-one; 2-Methyl-4-(4-chlorobenzyl)-1,2-dihydrophthalazine-1-one; 1(2H)-Phthalazinone, 4-[(4-chlorophenyl)methyl]-2-methyl-

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); 284.74
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C16H13ClN2O
  IUPAC Name: 4-[(4-chlorophenyl)methyl]-2-methylphthalazin-1-one
  Canonical SMILES: CN1C(=O)C2=CC=CC=C2C(=N1)CC3=CC=C(C=C3)Cl
  InChI: InChI=1S/C16H13ClN2O/c1-19-16(20)14-5-3-2-4-13(14)15(18-19)10-11-6-8-12(17)9-7-11/h2-9H,10H2,1H3
  InChIKey: QZOXWSKLFOUEKD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11522042
  TTD ID: D00RLE

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.