1,1,1-TRIFLUORO-3-((3-(4-NITROPHENOXY)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 PYGHQXYPUQRTOG-UHFFFAOYSA-N
Smiles OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c2cccc(Oc3ccc(cc3)[N+](=O)[O-])c2)C(F)(F)F
InChI
InChI=1S/C24H19F7N2O5/c25-22(26)24(30,31)38-20-6-1-3-15(11-20)13-32(14-21(34)23(27,28)29)17-4-2-5-19(12-17)37-18-9-7-16(8-10-18)33(35)36/h1-12,21-22,34H,13-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H19F7N2O5
Molecular Weight 548.41
AlogP 7.01
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 87.75
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)
- 500034.53 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 500034.53 - - -

Cross References

Resources Reference
ChEMBL CHEMBL68918
PubChem 11124467
SureChEMBL SCHEMBL5180210
CONTENTS