(S)-2-(2-BENZOYL-PHENYLAMINO)-3-{4-[2-(5-METHYL-2-PYRIDIN-4-YL-THIAZOL-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 NVBXTHUTCDVFTA-PMERELPUSA-N
Smiles Cc1sc(nc1CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c4ccccc4)C(=O)O)cc2)c5ccncc5
InChI
InChI=1S/C33H29N3O4S/c1-22-28(36-32(41-22)25-15-18-34-19-16-25)17-20-40-26-13-11-23(12-14-26)21-30(33(38)39)35-29-10-6-5-9-27(29)31(37)24-7-3-2-4-8-24/h2-16,18-19,30,35H,17,20-21H2,1H3,(H,38,39)/t30-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H29N3O4S
Molecular Weight 563.67
AlogP 5.97
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 129.64
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 41.0

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 3
2.09 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2.09 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL147090
PubChem 10626761
SureChEMBL SCHEMBL2787121
CONTENTS