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

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Synonyms
Molecule Category Free-form
UNII P7JGJ12E1W
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 ROUIPNDCVDWYEH-UHFFFAOYSA-N
Smiles CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1
InChI
InChI=1S/C12H15N3O2S/c1-2-18(16,17)15-11-5-3-4-10(6-11)7-12-8-13-9-14-12/h3-6,8-9,15H,2,7H2,1H3,(H,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15N3O2S
Molecular Weight 265.33
AlogP 0.96
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 18.0

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
602.56-691.83 - 660.69-4073.8 134.9-977.24 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetinae
- - - 891.25 -
Homo sapiens
- - - 169.82 -
Oryctolagus cuniculus
602.56 - - - -
Rattus norvegicus
691.83 - 660.69-4073.8 134.9-977.24 -

Cross References

Resources Reference
ChEMBL CHEMBL326702
FDA SRS P7JGJ12E1W
PubChem 9838192
SureChEMBL SCHEMBL5612868
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