3-(4-{2-[5-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-[1,2,4]OXADIAZOL-3-YL]-ETHOXY}-PHENYL)-2-ISOPROPOXY-PROPIONIC ACID

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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 BJHZSSYBTHEQGF-UHFFFAOYSA-N
Smiles CC(C)OC(Cc1ccc(OCCc2noc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)cc1)C(=O)O
InChI
InChI=1S/C24H22F6N2O5/c1-13(2)36-19(22(33)34)9-14-3-5-18(6-4-14)35-8-7-20-31-21(37-32-20)15-10-16(23(25,26)27)12-17(11-15)24(28,29)30/h3-6,10-13,19H,7-9H2,1-2H3,(H,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H22F6N2O5
Molecular Weight 532.43
AlogP 5.58
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 94.68
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 1
20044720.27 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
20044720.27 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL80979
PubChem 44316383
CONTENTS