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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL370586
TTD ID
D0Z8TR
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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]
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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
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.