(S)-2-(5-(3-(4-(TRIFLUOROMETHOXY)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 CNPISPPVRJLPAM-HNNXBMFYSA-N
Smiles OC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(OC(F)(F)F)cc3)ccc12
InChI
InChI=1S/C21H21F3O5/c22-21(23,24)29-17-6-4-16(5-7-17)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 C21H21F3O5
Molecular Weight 410.38
AlogP 6.12
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 64.98
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 29.0

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
147061.84 - - - -
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
76930755.95 - - - -
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
1000000 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
147061.84-76930755.95 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL373605
PubChem 16110512
SureChEMBL SCHEMBL1400262
CONTENTS