N-(3-((1H-IMIDAZOL-4-YL)METHYL)-2-METHYLPHENYL)ETHANESULFONAMIDE

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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 HZHOPJIZCQDHMZ-UHFFFAOYSA-N
Smiles CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1C
InChI
InChI=1S/C13H17N3O2S/c1-3-19(17,18)16-13-6-4-5-11(10(13)2)7-12-8-14-9-15-12/h4-6,8-9,16H,3,7H2,1-2H3,(H,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17N3O2S
Molecular Weight 279.36
AlogP 1.45
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 83.22
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
2511.89 - 5888.44-15135.61 128.82-8128.31 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetinae
- - - 8128.31 -
Oryctolagus cuniculus
2511.89 - - - -
Rattus norvegicus
- - 5888.44-15135.61 128.82-1000 -

Cross References

Resources Reference
ChEMBL CHEMBL111734
PubChem 9903797
SureChEMBL SCHEMBL7248382
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