Details of the Drug

General Information of Drug (ID: DMTFV65)

• Drug Name: IM-094261
• Synonyms: IM-094261; CHEMBL370586; AC1NRUHT; ZINC4624188; STK686670; BDBM50173019; MCULE-9113150619; 4-[4-(4-tert-butylanilino)phthalazin-1-yl]benzamide; 4-(4-(4-tert-butylphenylamino)phthalazin-1-yl)benzamide; A3870/0164436; 4-{4-[(4-tert-butylphenyl)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): 1:
  Molecular Weight (mw); 396.5
  Logarithm of the Partition Coefficient (xlogp); 5.2
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C25H24N4O
  IUPAC Name: 4-[4-(4-tert-butylanilino)phthalazin-1-yl]benzamide
  Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)NC2=NN=C(C3=CC=CC=C32)C4=CC=C(C=C4)C(=O)N
  InChI: InChI=1S/C25H24N4O/c1-25(2,3)18-12-14-19(15-13-18)27-24-21-7-5-4-6-20(21)22(28-29-24)16-8-10-17(11-9-16)23(26)30/h4-15H,1-3H3,(H2,26,30)(H,27,29)
  InChIKey: FIQNADOCRLODMD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5298698
  TTD ID: D0Z8TR

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]
VEGFR1 messenger RNA (VEGFR1 mRNA)	TT1VAUK	VGFR1_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
VEGFR1 messenger RNA (VEGFR1 mRNA)	DTT	FLT1	1.64E-05	0.29	0.51

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.