TOLUENE-4-SULFONIC ACID 4-[BIS-(3-TRIFLUOROMETHYL-BENZYL)-AMINO]-PHENYL ESTER

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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 UVXNDIBWZSRVBK-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)N(Cc3cccc(c3)C(F)(F)F)Cc4cccc(c4)C(F)(F)F
InChI
InChI=1S/C29H23F6NO3S/c1-20-8-14-27(15-9-20)40(37,38)39-26-12-10-25(11-13-26)36(18-21-4-2-6-23(16-21)28(30,31)32)19-22-5-3-7-24(17-22)29(33,34)35/h2-17H,18-19H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H23F6NO3S
Molecular Weight 579.55
AlogP 8.67
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 54.99
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- - - - 24.7
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- - - - 24.7

Cross References

Resources Reference
ChEMBL CHEMBL2238323
PubChem 76326319
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