1,1,1-TRIFLUORO-3-{[3-(4-ISOPROPYL-3-METHYL-PHENOXY)-PHENYL]-[3-(1,1,2,2-TETRAFLUORO-ETHOXY)-BENZYL]-AMINO}-PROPAN-2-OL

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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 WGWSYTYHRXDLLS-UHFFFAOYSA-N
Smiles CC(C)c1ccc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)cc1C
InChI
InChI=1S/C28H28F7NO3/c1-17(2)24-11-10-22(12-18(24)3)38-21-8-5-7-20(14-21)36(16-25(37)27(31,32)33)15-19-6-4-9-23(13-19)39-28(34,35)26(29)30/h4-14,17,25-26,37H,15-16H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H28F7NO3
Molecular Weight 559.52
AlogP 8.79
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 41.93
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 39.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- 200032.24 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 200032.24 - - -

Cross References

Resources Reference
ChEMBL CHEMBL69971
PubChem 11006225
CONTENTS