N-(1-(1H-IMIDAZOL-4-YL)-2,3-DIHYDRO-1H-INDEN-4-YL)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 PIXGULLHGNRWSP-UHFFFAOYSA-N
Smiles CCS(=O)(=O)Nc1cccc2C(CCc12)c3c[nH]cn3
InChI
InChI=1S/C14H17N3O2S/c1-2-20(18,19)17-13-5-3-4-10-11(13)6-7-12(10)14-8-15-9-16-14/h3-5,8-9,12,17H,2,6-7H2,1H3,(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H17N3O2S
Molecular Weight 291.37
AlogP 1.54
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 83.22
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

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
66.07 - - 22.39-1995.26 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetinae
- - - 1995.26 -
Oryctolagus cuniculus
66.07 - - - -
Rattus norvegicus
- - - 22.39-977.24 -

Cross References

Resources Reference
ChEMBL CHEMBL111771
PubChem 9879119
SureChEMBL SCHEMBL7100769
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