(R)-2-METHYL-3-(4-{2-[5-METHYL-2-(1LAMBDA*4*-THIOPYRAN-2-YL)-OXAZOL-4-YL]-ETHOXY}-PHENYL)-2-PHENOXY-PROPIONIC ACID

/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 QBGPJSSNXMJLKU-HHHXNRCGSA-O
Smiles Cc1oc(nc1CCOc2ccc(C[C@@](C)(Oc3ccccc3)C(=O)O)cc2)c4cccc[s+]4
InChI
InChI=1S/C27H25NO5S/c1-19-23(28-25(32-19)24-10-6-7-17-34-24)15-16-31-21-13-11-20(12-14-21)18-27(2,26(29)30)33-22-8-4-3-5-9-22/h3-14,17H,15-16,18H2,1-2H3/p+1/t27-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H26NO5S
Molecular Weight 476.56
AlogP 5.9
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 93.09
Molecular species ACID
Aromatic Rings 4.0
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 1
8.91 - - - -
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
3.98 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
3.98-8.91 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2237301
CONTENTS