3-((3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)(3-(4-BENZYLPHENOXY)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 IHIYFJDDNDBOQX-UHFFFAOYSA-N
Smiles OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c2cccc(Oc3ccc(Cc4ccccc4)cc3)c2)C(F)(F)F
InChI
InChI=1S/C31H26F7NO3/c32-29(33)31(37,38)42-27-11-4-8-23(17-27)19-39(20-28(40)30(34,35)36)24-9-5-10-26(18-24)41-25-14-12-22(13-15-25)16-21-6-2-1-3-7-21/h1-15,17-18,28-29,40H,16,19-20H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H26F7NO3
Molecular Weight 593.53
AlogP 9.09
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 41.93
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 42.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- 2399937.88 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2399937.88 - - -

Cross References

Resources Reference
ChEMBL CHEMBL302020
PubChem 11135705
CONTENTS