4-METHYL-N-[4-(4-CHLORO-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 UKYXXJBXDVYMTH-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)S(=O)(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)S(=O)(=O)c4ccc(C)cc4
InChI
InChI=1S/C27H24ClNO5S2/c1-20-3-15-26(16-4-20)35(30,31)29(36(32,33)27-17-5-21(2)6-18-27)24-11-13-25(14-12-24)34-19-22-7-9-23(28)10-8-22/h3-18H,19H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H24ClNO5S2
Molecular Weight 542.07
AlogP 6.88
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 97.51
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 36.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- 13200 - - 37.5
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 13200 - - 37.5

Cross References

Resources Reference
ChEMBL CHEMBL2238402
PubChem 76308232
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