1-(4-(3-AMINO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)PHENYL)-3-(THIOPHEN-3-YL)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 HVCRUBIPZYUNIZ-UHFFFAOYSA-N
Smiles Nc1n[nH]c2nccc(c3ccc(NC(=O)Nc4ccsc4)cc3)c12
InChI
InChI=1S/C17H14N6OS/c18-15-14-13(5-7-19-16(14)23-22-15)10-1-3-11(4-2-10)20-17(24)21-12-6-8-25-9-12/h1-9H,(H2,20,21,24)(H3,18,19,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14N6OS
Molecular Weight 350.4
AlogP 2.19
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 136.96
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 12.7-37 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 12.7-37 - - -

Cross References

Resources Reference
ChEMBL CHEMBL257533
PubChem 11602733
SureChEMBL SCHEMBL3443163
ZINC ZINC29129478
CONTENTS