ETHYL 2-(5-(4-(2-BROMOETHOXY)BENZYL)-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 ZZERUIWDLBKQOS-UHFFFAOYSA-N
Smiles CCOC(=O)CN1C(=O)SC(Cc2ccc(OCCBr)cc2)C1=O
InChI
InChI=1S/C16H18BrNO5S/c1-2-22-14(19)10-18-15(20)13(24-16(18)21)9-11-3-5-12(6-4-11)23-8-7-17/h3-6,13H,2,7-10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18BrNO5S
Molecular Weight 416.29
AlogP 3.14
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 98.21
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 24.0

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
12000 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
12000 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2259810
PubChem 76311981
CONTENTS