3-((3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)(3-(4-CHLORO-3-ETHYLPHENOXY)PHENYL)AMINO)-1,1,1-TRIFLUOROPROPAN-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 VHSPKQAESIGBIC-UHFFFAOYSA-N
Smiles CCc1cc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)ccc1Cl
InChI
InChI=1S/C26H23ClF7NO3/c1-2-17-12-20(9-10-22(17)27)37-19-7-4-6-18(13-19)35(15-23(36)25(30,31)32)14-16-5-3-8-21(11-16)38-26(33,34)24(28)29/h3-13,23-24,36H,2,14-15H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H23ClF7NO3
Molecular Weight 565.91
AlogP 8.72
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 38.0

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 CHEMBL69563
PubChem 9829416
SureChEMBL SCHEMBL1045843
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