N-[5-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-5,6,7,8-TETRAHYDRO-NAPHTHALEN-1-YL]-METHANESULFONAMIDE

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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 LKFPATSTESMUII-UHFFFAOYSA-N
Smiles CS(=O)(=O)Nc1cccc2C(CCCc12)C3=NCCN3
InChI
InChI=1S/C14H19N3O2S/c1-20(18,19)17-13-7-3-4-10-11(13)5-2-6-12(10)14-15-8-9-16-14/h3-4,7,12,17H,2,5-6,8-9H2,1H3,(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H19N3O2S
Molecular Weight 293.38
AlogP 1.1
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 78.94
Molecular species BASE
Aromatic Rings 1.0
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
- - - 457.09-7413.1 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetinae
- - - 7413.1 -
Rattus norvegicus
- - - 457.09-4265.8 -

Cross References

Resources Reference
ChEMBL CHEMBL109755
PubChem 11312410
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