4-METHYL-N-[4-(3-METHOXY-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 NGKVBKCQZMNUGL-UHFFFAOYSA-N
Smiles COc1cccc(COc2ccc(cc2)N(S(=O)(=O)c3ccc(C)cc3)S(=O)(=O)c4ccc(C)cc4)c1
InChI
InChI=1S/C28H27NO6S2/c1-21-7-15-27(16-8-21)36(30,31)29(37(32,33)28-17-9-22(2)10-18-28)24-11-13-25(14-12-24)35-20-23-5-4-6-26(19-23)34-3/h4-19H,20H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H27NO6S2
Molecular Weight 537.65
AlogP 6.2
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 106.74
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- 3900 - - 65.3
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 3900 - - 65.3

Cross References

Resources Reference
ChEMBL CHEMBL2238316
PubChem 71495545
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