3-((3-(4-AMINOPHENOXY)PHENYL)(3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)AMINO)-1,1,1-TRIFLUOROPROPAN-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 OIJCKALHPUHDSY-UHFFFAOYSA-N
Smiles Nc1ccc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)cc1
InChI
InChI=1S/C24H21F7N2O3/c25-22(26)24(30,31)36-20-6-1-3-15(11-20)13-33(14-21(34)23(27,28)29)17-4-2-5-19(12-17)35-18-9-7-16(32)8-10-18/h1-12,21-22,34H,13-14,32H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H21F7N2O3
Molecular Weight 518.42
AlogP 6.37
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 67.95
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)
- 700003.16 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 700003.16 - - -

Cross References

Resources Reference
ChEMBL CHEMBL69170
PubChem 11081883
SureChEMBL SCHEMBL5178333
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