CIS-1-(4-FLUOROPHENYL)-4-(4-(METHYLSULFONYL)PHENYL)-3-PHENOXYAZETIDIN-2-ONE

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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 JMDKUTQQCRLPKG-RTWAWAEBSA-N
Smiles CS(=O)(=O)c1ccc(cc1)[C@@H]2[C@H](Oc3ccccc3)C(=O)N2c4ccc(F)cc4
InChI
InChI=1S/C22H18FNO4S/c1-29(26,27)19-13-7-15(8-14-19)20-21(28-18-5-3-2-4-6-18)22(25)24(20)17-11-9-16(23)10-12-17/h2-14,20-21H,1H3/t20-,21+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18FNO4S
Molecular Weight 411.45
AlogP 3.95
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 72.06
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 56-19000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ovis aries
- 56-19000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2298393
PubChem 76335016
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