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

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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 PXYBCAFIJPPBEQ-UHFFFAOYSA-N
Smiles Cc1ccc(NC(=O)Nc2ccc(cc2)c3ccnc4[nH]nc(N)c34)cc1
InChI
InChI=1S/C20H18N6O/c1-12-2-6-14(7-3-12)23-20(27)24-15-8-4-13(5-9-15)16-10-11-22-19-17(16)18(21)25-26-19/h2-11H,1H3,(H2,23,24,27)(H3,21,22,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18N6O
Molecular Weight 358.4
AlogP 3.01
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 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 2.9-16 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2.9-16 - - -

Cross References

Resources Reference
ChEMBL CHEMBL255956
PubChem 11660444
SureChEMBL SCHEMBL1703315
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