N-[4-(3-METHOXY-BENZYLOXY)-PHENYL]-4-METHYLBENZENESULFONAMIDE

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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 VVZDGXANGLNAFD-UHFFFAOYSA-N
Smiles COc1cccc(COc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1
InChI
InChI=1S/C21H21NO4S/c1-16-6-12-21(13-7-16)27(23,24)22-18-8-10-19(11-9-18)26-15-17-4-3-5-20(14-17)25-2/h3-14,22H,15H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21NO4S
Molecular Weight 383.46
AlogP 4.35
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 73.01
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- - - - 22.8
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- - - - 22.8

Cross References

Resources Reference
ChEMBL CHEMBL2238399
PubChem 76333577
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