5-(4-{2-[1-(4-PYRIDIN-2-YL-PHENYL)-ETH-(E)-YLIDENEAMINOOXY]-ETHOXY}-BENZYL)-THIAZOLIDINE-2,4-DIONE

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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 AMEWCLDVKLXCCZ-OGLMXYFKSA-N
Smiles C\C(=N/OCCOc1ccc(CC2SC(=O)NC2=O)cc1)\c3ccc(cc3)c4ccccn4
InChI
InChI=1S/C25H23N3O4S/c1-17(19-7-9-20(10-8-19)22-4-2-3-13-26-22)28-32-15-14-31-21-11-5-18(6-12-21)16-23-24(29)27-25(30)33-23/h2-13,23H,14-16H2,1H3,(H,27,29,30)/b28-17+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H23N3O4S
Molecular Weight 461.53
AlogP 4.36
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 115.18
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 3
640 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
640 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL125895
PubChem 18316599
SureChEMBL SCHEMBL1131019
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