ETHYL 2-(5-(4-METHYLBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE

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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 BIZMMICAXDMOKO-WQLSENKSSA-N
Smiles CCOC(=O)CN1C(=O)S\C(=C/c2ccc(C)cc2)\C1=O
InChI
InChI=1S/C15H15NO4S/c1-3-20-13(17)9-16-14(18)12(21-15(16)19)8-11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3/b12-8-

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H15NO4S
Molecular Weight 305.35
AlogP 2.69
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 88.97
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 21.0

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
9000 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
9000 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263555
PubChem 2280142
CONTENTS