ETHYL 2-(5-(4-FLUOROBENZYL)-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 BWHOCGOMWCZJSZ-UHFFFAOYSA-N
Smiles CCOC(=O)CN1C(=O)SC(Cc2ccc(F)cc2)C1=O
InChI
InChI=1S/C14H14FNO4S/c1-2-20-12(17)8-16-13(18)11(21-14(16)19)7-9-3-5-10(15)6-4-9/h3-6,11H,2,7-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14FNO4S
Molecular Weight 311.33
AlogP 2.55
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
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
10000 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
10000 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263563
PubChem 76326728
CONTENTS