5-(4-{2-[1-BIPHENYL-4-YL-PROP-(E)-YLIDENEAMINOOXY]-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 QMIRYAIGBBPWGB-RMLRFSFXSA-N
Smiles CC\C(=N/OCCOc1ccc(CC2SC(=O)NC2=O)cc1)\c3ccc(cc3)c4ccccc4
InChI
InChI=1S/C27H26N2O4S/c1-2-24(22-12-10-21(11-13-22)20-6-4-3-5-7-20)29-33-17-16-32-23-14-8-19(9-15-23)18-25-26(30)28-27(31)34-25/h3-15,25H,2,16-18H2,1H3,(H,28,30,31)/b29-24+

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H26N2O4S
Molecular Weight 474.57
AlogP 5.75
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 102.29
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 34.0

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
1600 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1600 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL121719
PubChem 21833932
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