4-METHYL-N-[4-(3-TRIFLUOROMETHYL-BENZYLOXY)-PHENYL]-N-(TOLUENE-4-SULFONYL)-BENZENESULFONAMIDE

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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 JZIZDAOEJVBRSO-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)S(=O)(=O)N(c2ccc(OCc3cccc(c3)C(F)(F)F)cc2)S(=O)(=O)c4ccc(C)cc4
InChI
InChI=1S/C28H24F3NO5S2/c1-20-6-14-26(15-7-20)38(33,34)32(39(35,36)27-16-8-21(2)9-17-27)24-10-12-25(13-11-24)37-19-22-4-3-5-23(18-22)28(29,30)31/h3-18H,19H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H24F3NO5S2
Molecular Weight 575.62
AlogP 7.16
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 97.51
Molecular species NEUTRAL
Aromatic Rings 4.0
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)
- 11100 - - 39
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 11100 - - 39

Cross References

Resources Reference
ChEMBL CHEMBL2238400
PubChem 76333578
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