1,1,1-TRIFLUORO-3-((3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)(3-(4-(TRIFLUOROMETHYL)PHENOXY)PHENYL)AMINO)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 BFSCZVRTAJULMH-UHFFFAOYSA-N
Smiles OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c2cccc(Oc3ccc(cc3)C(F)(F)F)c2)C(F)(F)F
InChI
InChI=1S/C25H19F10NO3/c26-22(27)25(34,35)39-20-6-1-3-15(11-20)13-36(14-21(37)24(31,32)33)17-4-2-5-19(12-17)38-18-9-7-16(8-10-18)23(28,29)30/h1-12,21-22,37H,13-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H19F10NO3
Molecular Weight 571.41
AlogP 8.06
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 39.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- 100000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 100000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL68688
PubChem 10973830
SureChEMBL SCHEMBL5178285
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