TOLUENE-4-SULFONIC ACID 4-[BIS-(4-CHLORO-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 ZTDCZZAOZSFAMJ-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)N(Cc3ccc(Cl)cc3)Cc4ccc(Cl)cc4
InChI
InChI=1S/C27H23Cl2NO3S/c1-20-2-16-27(17-3-20)34(31,32)33-26-14-12-25(13-15-26)30(18-21-4-8-23(28)9-5-21)19-22-6-10-24(29)11-7-22/h2-17H,18-19H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H23Cl2NO3S
Molecular Weight 512.45
AlogP 8.11
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)
- - - - 24.9
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- - - - 24.9

Cross References

Resources Reference
ChEMBL CHEMBL2238325
PubChem 76326321
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