(S)-3-[4-(3,3-DIPHENYL-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 VIZRKWWMIFWRJH-VWLOTQADSA-N
Smiles CCO[C@@H](Cc1ccc(OCC=C(c2ccccc2)c3ccccc3)cc1)C(=O)O
InChI
InChI=1S/C26H26O4/c1-2-29-25(26(27)28)19-20-13-15-23(16-14-20)30-18-17-24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-17,25H,2,18-19H2,1H3,(H,27,28)/t25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H26O4
Molecular Weight 402.48
AlogP 5.43
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 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
6400-6456.54 - - - -
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
2691.53-2700 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.0174-6456.54 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL314483
PubChem 44321440
SureChEMBL SCHEMBL6422446
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