1-(4-(3-AMINO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)PHENYL)-3-(3-(TRIFLUOROMETHYL)PHENYL)UREA

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key LYHXSDWIWVVZPB-UHFFFAOYSA-N
Smiles Nc1n[nH]c2nccc(c3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)cc3)c12
InChI
InChI=1S/C20H15F3N6O/c21-20(22,23)12-2-1-3-14(10-12)27-19(30)26-13-6-4-11(5-7-13)15-8-9-25-18-16(15)17(24)28-29-18/h1-10H,(H2,26,27,30)(H3,24,25,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H15F3N6O
Molecular Weight 412.37
AlogP 3.47
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 108.72
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 1.7-2.6 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.7-2.6 - - -

Cross References

Resources Reference
ChEMBL CHEMBL255955
PubChem 11495270
SureChEMBL SCHEMBL1702977
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