(S)-2-(2-BENZOYL-PHENYLAMINO)-3-(4-{2-[2-(4-FLUORO-PHENYL)-5-METHYL-OXAZOL-4-YL]-ETHOXY}-PHENYL)-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 QTRNCEZOJHHDGS-HKBQPEDESA-N
Smiles Cc1oc(nc1CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c4ccccc4)C(=O)O)cc2)c5ccc(F)cc5
InChI
InChI=1S/C34H29FN2O5/c1-22-29(37-33(42-22)25-13-15-26(35)16-14-25)19-20-41-27-17-11-23(12-18-27)21-31(34(39)40)36-30-10-6-5-9-28(30)32(38)24-7-3-2-4-8-24/h2-18,31,36H,19-21H2,1H3,(H,39,40)/t31-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H29FN2O5
Molecular Weight 564.6
AlogP 6.77
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 101.66
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 42.0

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
257.04 - - - -
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
0.126 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.126-257.04 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL147384
PubChem 10674474
SureChEMBL SCHEMBL2787978
CONTENTS