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

/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 RVERDNBQXIQXID-UHFFFAOYSA-N
Smiles OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c2cccc(Oc3cccc(OC(F)(F)F)c3)c2)C(F)(F)F
InChI
InChI=1S/C25H19F10NO4/c26-22(27)24(31,32)39-19-8-1-4-15(10-19)13-36(14-21(37)23(28,29)30)16-5-2-6-17(11-16)38-18-7-3-9-20(12-18)40-25(33,34)35/h1-12,21-22,37H,13-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H19F10NO4
Molecular Weight 587.41
AlogP 9.23
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 51.16
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- 29998.53 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 29998.53 - - -

Cross References

Resources Reference
ChEMBL CHEMBL302797
PubChem 10232095
SureChEMBL SCHEMBL993944
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