(S)-2-(5-(3-(4-(5-(TRIFLUOROMETHYL)PYRIDIN-2-YL)PHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC 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 FRMOQCTZEMXUFQ-IBGZPJMESA-N
Smiles OC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(cc3)c4ccc(cn4)C(F)(F)F)ccc12
InChI
InChI=1S/C26H24F3NO4/c27-26(28,29)20-6-11-24(30-16-20)17-4-7-21(8-5-17)33-12-1-13-34-22-9-10-23-18(14-22)2-3-19(23)15-25(31)32/h4-11,14,16,19H,1-3,12-13,15H2,(H,31,32)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H24F3NO4
Molecular Weight 471.47
AlogP 5.73
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 68.65
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 34.0

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
344826 - - - -
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
562341.33 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
344826-562341.33 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL220570
PubChem 16110444
SureChEMBL SCHEMBL1400566
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