PYRAZOLOPYRIMIDINE 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 WKJFLAJZSWRICW-FOKLQQMPSA-N
Smiles COc1cccc(c1)n2ncc3c(N\N=C\c4ccc(cc4)S(=O)(=O)C)ncnc23
InChI
InChI=1S/C20H18N6O3S/c1-29-16-5-3-4-15(10-16)26-20-18(12-24-26)19(21-13-22-20)25-23-11-14-6-8-17(9-7-14)30(2,27)28/h3-13H,1-2H3,(H,21,22,25)/b23-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18N6O3S
Molecular Weight 422.46
AlogP 3.34
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 119.74
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- 2.51 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2.51 - - -

Cross References

Resources Reference
ChEMBL CHEMBL66292
PubChem 9604948
SureChEMBL SCHEMBL8342670
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