PYRAZOLOPYRIDAZINE 1

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Synonyms
Molecule Category Free-form
UNII LB2TD227R6
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 GBNWWXHUOVAUHT-UHFFFAOYSA-N
Smiles COc1cccc(Nc2nccc(n2)c3cnn4ncccc34)c1
InChI
InChI=1S/C17H14N6O/c1-24-13-5-2-4-12(10-13)21-17-18-9-7-15(22-17)14-11-20-23-16(14)6-3-8-19-23/h2-11H,1H3,(H,18,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14N6O
Molecular Weight 318.33
AlogP 2.81
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 77.23
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- - - 10 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 10 -

Cross References

Resources Reference
ChEMBL CHEMBL187081
FDA SRS LB2TD227R6
PubChem 6539361
SureChEMBL SCHEMBL4489357
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