((1S)-5-{3-[4-(TRIFLUOROMETHYL)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 CATHVUDVAOYDLM-HNNXBMFYSA-N
Smiles OC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(cc3)C(F)(F)F)ccc12
InChI
InChI=1S/C21H21F3O4/c22-21(23,24)16-4-6-17(7-5-16)27-10-1-11-28-18-8-9-19-14(12-18)2-3-15(19)13-20(25)26/h4-9,12,15H,1-3,10-11,13H2,(H,25,26)/t15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21F3O4
Molecular Weight 394.38
AlogP 4.94
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 55.76
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 28.0

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
621155.02 - - - -
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
238094849.07 - - - -
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
181970.09 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
181970.09-238094849.07 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL220422
PubChem 16110419
SureChEMBL SCHEMBL1400241
CONTENTS