Details of the Drug

General Information of Drug (ID: DM9AEF0)

Drug Name

4-(4-chlorobenzyl)phthalazin-1(2H)-one

Synonyms

53242-88-9; 4-(4-chlorobenzyl)phthalazin-1(2H)-one; 4-(4-Chloro-benzyl)-2H-phthalazin-1-one; 4-[(4-chlorophenyl)methyl]-2H-phthalazin-1-one; UNII-56DW142LLX; MLS000547504; 4-(4-chlorobenzyl)phthalazin-1-ol; CHEMBL63976; 4-(4-chlorobenzyl)-1(2H)-phthalazinone; 56DW142LLX; 4-[(4-CHLOROPHENYL)METHYL]PHTHALAZIN-1(2H)-ONE; SMR000113649; 4-(4-Chlorobenzyl)-2H-phthalazin-1-one; 4-[(4-Chlorophenyl)methyl]-1(2H)-phthalazinone; 4-((4-Chlorophenyl)methyl)phthalazin-1(2H)-one; W-109042; 4-{[4-chlorophenyl]methyl}-1(2H)-phthalazinone

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)

270.71

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H11ClN2O
IUPAC Name: 4-[(4-chlorophenyl)methyl]-2H-phthalazin-1-one
Canonical SMILES: C1=CC=C2C(=C1)C(=NNC2=O)CC3=CC=C(C=C3)Cl
InChI: InChI=1S/C15H11ClN2O/c16-11-7-5-10(6-8-11)9-14-12-3-1-2-4-13(12)15(19)18-17-14/h1-8H,9H2,(H,18,19)
InChIKey: NLXGCQIEVZYDRS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 104452
CAS Number: 53242-88-9
TTD ID: D0Q2SI

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)

MIA Detail

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)

MEA Detail

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.