5-{4-[3-(4-PHENOXY-2-PROPYL-PHENOXY)-PROPOXY]-3-PROPYL-PHENYL}-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 HWZLQPWBZNJEHC-UHFFFAOYSA-N
Smiles CCCc1cc(Oc2ccccc2)ccc1OCCCOc3ccc(cc3CCC)C4SC(=O)NC4=O
InChI
InChI=1S/C30H33NO5S/c1-3-9-21-19-23(28-29(32)31-30(33)37-28)13-15-26(21)34-17-8-18-35-27-16-14-25(20-22(27)10-4-2)36-24-11-6-5-7-12-24/h5-7,11-16,19-20,28H,3-4,8-10,17-18H2,1-2H3,(H,31,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H33NO5S
Molecular Weight 519.65
AlogP 7.8
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 99.16
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 37.0

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
200 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
200 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL50143
SureChEMBL SCHEMBL5204096
CONTENTS