CIS-4-(4-(METHYLSULFONYL)PHENYL)-1-PENTYL-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 GEPFHSWMJJNRBR-UXHICEINSA-N
Smiles CCCCCN1[C@@H]([C@H](Oc2ccccc2)C1=O)c3ccc(cc3)S(=O)(=O)C
InChI
InChI=1S/C21H25NO4S/c1-3-4-8-15-22-19(16-11-13-18(14-12-16)27(2,24)25)20(21(22)23)26-17-9-6-5-7-10-17/h5-7,9-14,19-20H,3-4,8,15H2,1-2H3/t19-,20+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25NO4S
Molecular Weight 387.49
AlogP 3.96
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 72.06
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 70-21200 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ovis aries
- 70-21200 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2298390
PubChem 76331417
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