ETHYL 2-(5-(3-NITROBENZYLIDENE)-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 ZGBCAURKAZIOGO-XFFZJAGNSA-N
Smiles CCOC(=O)CN1C(=O)S\C(=C/c2cccc(c2)[N+](=O)[O-])\C1=O
InChI
InChI=1S/C14H12N2O6S/c1-2-22-12(17)8-15-13(18)11(23-14(15)19)7-9-4-3-5-10(6-9)16(20)21/h3-7H,2,8H2,1H3/b11-7-

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12N2O6S
Molecular Weight 336.32
AlogP 2.1
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 134.79
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 23.0

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
11000 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
11000 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263554
PubChem 49910818
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