5-(4-(2-(1-PHENYLETHYLIDENEAMINOOXY)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 RGTIOWVYHQFURD-HYARGMPZSA-N
Smiles C\C(=N/OCCOc1ccc(CC2SC(=O)NC2=O)cc1)\c3ccccc3
InChI
InChI=1S/C20H20N2O4S/c1-14(16-5-3-2-4-6-16)22-26-12-11-25-17-9-7-15(8-10-17)13-18-19(23)21-20(24)27-18/h2-10,18H,11-13H2,1H3,(H,21,23,24)/b22-14+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20N2O4S
Molecular Weight 384.45
AlogP 3.56
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 102.29
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 27.0

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
1700 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1700 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL338390
PubChem 21834048
SureChEMBL SCHEMBL8309658
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