Details of the Drug

General Information of Drug (ID: DM3KCL1)

Drug Name
4-(4-m-Tolylamino-phthalazin-1-yl)-benzamide
Synonyms
CHEMBL196025; AC1LR1ZB; 4-(4-m-Tolylamino-phthalazin-1-yl)-benzamide; Oprea1_451204; MolPort-002-560-372; MolPort-000-703-859; ZINC1297754; BDBM50173029; STK846512; AKOS030511153; AKOS005626717; MCULE-6513504515; 4-(4-(m-tolylamino)phthalazin-1-yl)benzamide; AB00109646-01; 4-[4-(3-methylanilino)phthalazin-1-yl]benzamide
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) 354.4
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H18N4O
IUPAC Name
4-[4-(3-methylanilino)phthalazin-1-yl]benzamide
Canonical SMILES
CC1=CC(=CC=C1)NC2=NN=C(C3=CC=CC=C32)C4=CC=C(C=C4)C(=O)N
InChI
InChI=1S/C22H18N4O/c1-14-5-4-6-17(13-14)24-22-19-8-3-2-7-18(19)20(25-26-22)15-9-11-16(12-10-15)21(23)27/h2-13H,1H3,(H2,23,27)(H,24,26)
InChIKey
JBCRRCQSLMCSLQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1416247
TTD ID
D09AKX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Vascular endothelial growth factor receptor 2 (KDR) TTUTJGQ VGFR2_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
Vascular endothelial growth factor receptor 2 (KDR) DTT KDR 1.98E-01 0.11 0.2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Arylphthalazines: identification of a new phthalazine chemotype as inhibitors of VEGFR kinase. Bioorg Med Chem Lett. 2005 Nov 1;15(21):4696-8.