N-(4-(4-(3-(4-(2,4-DIOXOTHIAZOLIDIN-5-YL)PHENOXY)PROPOXY)-3-PROPYLPHENOXY)PHENYL)-4-METHYLBENZENESULFONAMIDE

/static/temp/default.svg Search structure
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 DRUNXIOYVDSGII-UHFFFAOYSA-N
Smiles CCCc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCCCOc4ccc(cc4)C5SC(=O)NC5=O
InChI
InChI=1S/C34H34N2O7S2/c1-3-5-25-22-29(43-28-14-10-26(11-15-28)36-45(39,40)30-17-6-23(2)7-18-30)16-19-31(25)42-21-4-20-41-27-12-8-24(9-13-27)32-33(37)35-34(38)44-32/h6-19,22,32,36H,3-5,20-21H2,1-2H3,(H,35,37,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H34N2O7S2
Molecular Weight 646.77
AlogP 7.38
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 153.7
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 45.0

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
500 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
500 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL50984
PubChem 12017347
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