1-(4-(3-AMINO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)PHENYL)-3-(3-CHLORO-4-FLUOROPHENYL)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 LNVHZRMEIXSZKB-UHFFFAOYSA-N
Smiles Nc1n[nH]c2nccc(c3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c12
InChI
InChI=1S/C19H14ClFN6O/c20-14-9-12(5-6-15(14)21)25-19(28)24-11-3-1-10(2-4-11)13-7-8-23-18-16(13)17(22)26-27-18/h1-9H,(H2,24,25,28)(H3,22,23,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H14ClFN6O
Molecular Weight 396.81
AlogP 3.4
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 108.72
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 1.8-5.1 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.8-5.1 - - -

Cross References

Resources Reference
ChEMBL CHEMBL256205
PubChem 11603633
SureChEMBL SCHEMBL1703109
ZINC ZINC29129188
CONTENTS