[(1S)-5-(3-{2-METHOXY-4-[4-(TRIFLUOROMETHYL)-1,3-THIAZOL-2-YL]PHENOXY}PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL]ACETIC 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 GOJGFAYZIKEGTK-INIZCTEOSA-N
Smiles COc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(cs4)C(F)(F)F
InChI
InChI=1S/C25H24F3NO5S/c1-32-21-12-17(24-29-22(14-35-24)25(26,27)28)5-8-20(21)34-10-2-9-33-18-6-7-19-15(11-18)3-4-16(19)13-23(30)31/h5-8,11-12,14,16H,2-4,9-10,13H2,1H3,(H,30,31)/t16-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H24F3NO5S
Molecular Weight 507.52
AlogP 5.73
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 106.12
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 35.0

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
2288231.71 - - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 2
344825996.55 - - - -
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
3090295.43 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2288231.71-344825996.55 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL219687
PubChem 16110487
SureChEMBL SCHEMBL1400842
CONTENTS