PYRAZOLOPYRIDAZINE 2

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Synonyms
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 AGAYQQLAAVQQLA-UHFFFAOYSA-N
Smiles COc1ccc(Nc2nccc(n2)c3cnn4ncccc34)cc1OC
InChI
InChI=1S/C18H16N6O2/c1-25-16-6-5-12(10-17(16)26-2)22-18-19-9-7-14(23-18)13-11-21-24-15(13)4-3-8-20-24/h3-11H,1-2H3,(H,19,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16N6O2
Molecular Weight 348.36
AlogP 2.8
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 86.46
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- - - 12.02 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 12.02 -

Cross References

Resources Reference
ChEMBL CHEMBL186054
PubChem 6539367
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