TOLUENE-4-SULFONIC ACID 4-[BIS-(4-METHYL-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 BUYGVQVWNUKXLW-UHFFFAOYSA-N
Smiles Cc1ccc(CN(Cc2ccc(C)cc2)c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)cc1
InChI
InChI=1S/C29H29NO3S/c1-22-4-10-25(11-5-22)20-30(21-26-12-6-23(2)7-13-26)27-14-16-28(17-15-27)33-34(31,32)29-18-8-24(3)9-19-29/h4-19H,20-21H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H29NO3S
Molecular Weight 471.61
AlogP 7.75
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 54.99
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- - - - 22.3
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- - - - 22.3

Cross References

Resources Reference
ChEMBL CHEMBL2238321
CONTENTS