(S)-3-{4-[3,3-BIS-(4-BROMO-PHENYL)-ALLYLOXY]-PHENYL}-2-ETHOXY-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 OELGWRAGKMPJIK-VWLOTQADSA-N
Smiles CCO[C@@H](Cc1ccc(OCC=C(c2ccc(Br)cc2)c3ccc(Br)cc3)cc1)C(=O)O
InChI
InChI=1S/C26H24Br2O4/c1-2-31-25(26(29)30)17-18-3-13-23(14-4-18)32-16-15-24(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-15,25H,2,16-17H2,1H3,(H,29,30)/t25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H24Br2O4
Molecular Weight 560.27
AlogP 6.93
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 55.76
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 32.0

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
300-302 - - - -
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
891.25-900 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.000269-900 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL87307
PubChem 44321572
SureChEMBL SCHEMBL6420371
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