5-(4-{3-[4-(BIPHENYL-4-YLOXY)-2-PROPYL-PHENOXY]-PROPOXY}-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 GBIOHEUFDWLGGW-UHFFFAOYSA-N
Smiles CCCc1cc(Oc2ccc(cc2)c3ccccc3)ccc1OCCCOc4ccc(cc4)C5SC(=O)NC5=O
InChI
InChI=1S/C33H31NO5S/c1-2-7-26-22-29(39-28-16-10-24(11-17-28)23-8-4-3-5-9-23)18-19-30(26)38-21-6-20-37-27-14-12-25(13-15-27)31-32(35)34-33(36)40-31/h3-5,8-19,22,31H,2,6-7,20-21H2,1H3,(H,34,35,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H31NO5S
Molecular Weight 553.67
AlogP 7.92
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 99.16
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 40.0

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
20 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
20 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL430970
PubChem 12017338
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