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
Structure
3D MOL 2D MOL
#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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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