CIS-1-(4-METHOXYPHENYL)-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 GIPJJKDAYCSIOL-YADHBBJMSA-N
Smiles COc1ccc(cc1)N2[C@@H]([C@H](Oc3ccccc3)C2=O)c4ccc(cc4)S(=O)(=O)C
InChI
InChI=1S/C23H21NO5S/c1-28-18-12-10-17(11-13-18)24-21(16-8-14-20(15-9-16)30(2,26)27)22(23(24)25)29-19-6-4-3-5-7-19/h3-15,21-22H,1-2H3/t21-,22+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H21NO5S
Molecular Weight 423.48
AlogP 3.73
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 81.29
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 54-19200 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ovis aries
- 54-19200 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2298524
PubChem 76324218
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