Standard InChI: InChI=1S/C22H24ClFN4O3/c1-29-20-12-16-19(13-21(20)31-8-2-5-28-6-9-30-10-7-28)25-14-26-22(16)27-18-4-3-15(23)11-17(18)24/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
VEGF-receptor 2 and Fibroblast growth factor receptor 1 50 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Rattus norvegicus 775804 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 446.91
Molecular Weight (Monoisotopic): 446.1521
AlogP: 4.28
#Rotatable Bonds: 8
Polar Surface Area: 68.74
Molecular Species: NEUTRAL
HBA: 7
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 6.83
CX LogP: 3.75
CX LogD: 3.65
Aromatic Rings: 3
Heavy Atoms: 31
QED Weighted: 0.52
Np Likeness Score: -1.73
References
1.Hennequin LF, Stokes ES, Thomas AP, Johnstone C, Plé PA, Ogilvie DJ, Dukes M, Wedge SR, Kendrew J, Curwen JO.. (2002) Novel 4-anilinoquinazolines with C-7 basic side chains: design and structure activity relationship of a series of potent, orally active, VEGF receptor tyrosine kinase inhibitors., 45 (6):[PMID:11881999][10.1021/jm011022e]
2.Hennequin LF, Thomas AP, Johnstone C, Stokes ES, Plé PA, Lohmann JJ, Ogilvie DJ, Dukes M, Wedge SR, Curwen JO, Kendrew J, Lambert-van der Brempt C.. (1999) Design and structure-activity relationship of a new class of potent VEGF receptor tyrosine kinase inhibitors., 42 (26):[PMID:10639280][10.1021/jm990345w]
3.Mark Wenlock and Nicholas Tomkinson.Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361]
