3-{[3-(2,3-DICHLORO-PHENOXY)-PHENYL]-[3-(1,1,2,2-TETRAFLUORO-ETHOXY)-BENZYL]-AMINO}-1,1,1-TRIFLUORO-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 OFAIRANJAQCWOZ-UHFFFAOYSA-N
Smiles OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c2cccc(Oc3cccc(Cl)c3Cl)c2)C(F)(F)F
InChI
InChI=1S/C24H18Cl2F7NO3/c25-18-8-3-9-19(21(18)26)36-16-6-2-5-15(11-16)34(13-20(35)23(29,30)31)12-14-4-1-7-17(10-14)37-24(32,33)22(27)28/h1-11,20,22,35H,12-13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H18Cl2F7NO3
Molecular Weight 572.3
AlogP 8.44
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 37.0

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 CHEMBL308436
PubChem 9894320
SureChEMBL SCHEMBL993357
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