1-(4-(3-AMINO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)PHENYL)-3-(3-METHOXYPHENYL)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 YOAMEACSHDRMDD-UHFFFAOYSA-N
Smiles COc1cccc(NC(=O)Nc2ccc(cc2)c3ccnc4[nH]nc(N)c34)c1
InChI
InChI=1S/C20H18N6O2/c1-28-15-4-2-3-14(11-15)24-20(27)23-13-7-5-12(6-8-13)16-9-10-22-19-17(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 C20H18N6O2
Molecular Weight 374.4
AlogP 2.51
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 117.95
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
- 3.8-3.9 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3.8-3.9 - - -

Cross References

Resources Reference
ChEMBL CHEMBL256043
PubChem 11552514
SureChEMBL SCHEMBL1702941
CONTENTS