3-(4-{2-[5-(4-CHLORO-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 BLJCSKWXDQZJDL-UHFFFAOYSA-N
Smiles CC(C)OC(Cc1ccc(OCCc2noc(n2)c3ccc(Cl)cc3)cc1)C(=O)O
InChI
InChI=1S/C22H23ClN2O5/c1-14(2)29-19(22(26)27)13-15-3-9-18(10-4-15)28-12-11-20-24-21(30-25-20)16-5-7-17(23)8-6-16/h3-10,14,19H,11-13H2,1-2H3,(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23ClN2O5
Molecular Weight 430.88
AlogP 4.36
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 94.68
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 30.0

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
2500345.36 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2500345.36 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL305854
CONTENTS