1,1,1-TRIFLUORO-3-{[3-(4-FLUORO-PHENOXY)-PHENYL]-[3-(1,1,2,2-TETRAFLUORO-ETHOXY)-BENZYL]-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 ZHUQKYBEVUVRAV-UHFFFAOYSA-N
Smiles OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c2cccc(Oc3ccc(F)cc3)c2)C(F)(F)F
InChI
InChI=1S/C24H19F8NO3/c25-16-7-9-18(10-8-16)35-19-5-2-4-17(12-19)33(14-21(34)23(28,29)30)13-15-3-1-6-20(11-15)36-24(31,32)22(26)27/h1-12,21-22,34H,13-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H19F8NO3
Molecular Weight 521.4
AlogP 7.32
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 41.93
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 36.0

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 CHEMBL71333
PubChem 10229808
SureChEMBL SCHEMBL992839
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