N-(2-PYRIDYL)-2-[6-(2-FLUOROBENZOYL)-2-BENZOTHIAZOLINONE-3-YL]ACETAMIDE

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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 VVZJVVISPYGAFV-UHFFFAOYSA-N
Smiles Fc1ccccc1C(=O)c2ccc3N(CC(=O)Nc4ccccn4)C(=O)Sc3c2
InChI
InChI=1S/C21H14FN3O3S/c22-15-6-2-1-5-14(15)20(27)13-8-9-16-17(11-13)29-21(28)25(16)12-19(26)24-18-7-3-4-10-23-18/h1-11H,12H2,(H,23,24,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H14FN3O3S
Molecular Weight 407.42
AlogP 3.74
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 104.67
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 17.77
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 17.77
Mus musculus
- - - - 18.7

Cross References

Resources Reference
ChEMBL CHEMBL2261167
PubChem 76330183
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