Details of the Drug

General Information of Drug (ID: DM6ESXB)

• Drug Name: 4-(4-p-Tolylamino-phthalazin-1-yl)-benzamide
• Synonyms: CHEMBL194747; 4-(4-p-Tolylamino-phthalazin-1-yl)-benzamide; BAS 02999388; AC1LR1JT; Oprea1_289700; Oprea1_093859; SCHEMBL3021915; MolPort-000-702-961; MolPort-001-909-424; ZINC1297142; BDBM50173017; STL148635; STL483208; AKOS005748394; AKOS000665050; MCULE-9763616884; 4-(4-(p-tolylamino)phthalazin-1-yl)benzamide; 4-[4-(4-methylanilino)phthalazin-1-yl]benzamide; 4-{4-[(4-methylphenyl)amino]phthalazin-1-yl}benzamide

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); 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-(4-methylanilino)phthalazin-1-yl]benzamide
  Canonical SMILES: CC1=CC=C(C=C1)NC2=NN=C(C3=CC=CC=C32)C4=CC=C(C=C4)C(=O)N
  InChI: InChI=1S/C22H18N4O/c1-14-6-12-17(13-7-14)24-22-19-5-3-2-4-18(19)20(25-26-22)15-8-10-16(11-9-15)21(23)27/h2-13H,1H3,(H2,23,27)(H,24,26)
  InChIKey: UTDXGHMGCXLCKT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 1416020
  TTD ID: D08JSJ

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 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

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.