1,1,1-TRIFLUORO-3-((3-(3-METHOXYPHENOXY)PHENYL)(3-(1,1,2,2-TETRAFLUOROETHOXY)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 WMKGYIRAEWTLDN-UHFFFAOYSA-N
Smiles COc1cccc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)c1
InChI
InChI=1S/C25H22F7NO4/c1-35-18-7-4-9-20(13-18)36-19-8-3-6-17(12-19)33(15-22(34)24(28,29)30)14-16-5-2-10-21(11-16)37-25(31,32)23(26)27/h2-13,22-23,34H,14-15H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H22F7NO4
Molecular Weight 533.44
AlogP 7.1
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 51.16
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- 1000000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1000000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL69490
PubChem 10875144
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