5-(4-(3-(4-(4-ISOBUTYLPHENOXY)-2-PROPYLPHENOXY)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 FNKVFLXYXZCKKE-UHFFFAOYSA-N
Smiles CCCc1cc(Oc2ccc(CC(C)C)cc2)ccc1OCCCOc3ccc(cc3)C4SC(=O)NC4=O
InChI
InChI=1S/C31H35NO5S/c1-4-6-24-20-27(37-26-11-7-22(8-12-26)19-21(2)3)15-16-28(24)36-18-5-17-35-25-13-9-23(10-14-25)29-30(33)32-31(34)38-29/h7-16,20-21,29H,4-6,17-19H2,1-3H3,(H,32,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H35NO5S
Molecular Weight 533.68
AlogP 8.05
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 38.0

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
30 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
30 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL53746
PubChem 22459152
SureChEMBL SCHEMBL5209529
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