Details of the Drug

General Information of Drug (ID: DMRBEZD)

• Drug Name: 4-(4-chlorobenzyl)-2-allylphthalazin-1(2H)-one
• Synonyms: CHEMBL207277; 4-(4-chlorobenzyl)-2-allylphthalazin-1(2H)-one; BDBM50183665; 2-allyl-4-[(4-chlorophenyl)methyl]phthalazin-1-one; 1(2H)-Phthalazinone, 4-[(4-chlorophenyl)methyl]-2-allyl-

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); 310.8
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C18H15ClN2O
  IUPAC Name: 4-[(4-chlorophenyl)methyl]-2-prop-2-enylphthalazin-1-one
  Canonical SMILES: C=CCN1C(=O)C2=CC=CC=C2C(=N1)CC3=CC=C(C=C3)Cl
  InChI: InChI=1S/C18H15ClN2O/c1-2-11-21-18(22)16-6-4-3-5-15(16)17(20-21)12-13-7-9-14(19)10-8-13/h2-10H,1,11-12H2
  InChIKey: OHEWOPKEAKDVRX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 15959119
  TTD ID: D0JC4Q

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.