N-(5-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-HYDROXY-5,6,7,8-TETRAHYDRONAPHTHALEN-1-YL)METHANESULFONAMIDE HYDROBROMIDE

/static/temp/default.svg Search structure
Molecule Category Salt-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 LRFLWCZMTGTUEP-UHFFFAOYSA-N
Smiles Br.CS(=O)(=O)Nc1c(O)ccc2C(CCCc12)C3=NCCN3
InChI
InChI=1S/C14H19N3O3S.BrH/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18;/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20BrN3O3S
Molecular Weight 390.3
AlogP 0.85
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 99.17
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 21.0

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
9.33-2570.4 - - 12.02-2951.21 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetinae
- - - 2951.21 -
Homo sapiens
- - - 33.11 -
Oryctolagus cuniculus
9.33 - - - -
Rattus norvegicus
316.23-2570.4 - - 12.02-1479.11 -

Cross References

Resources Reference
ChEMBL CHEMBL2261346
PubChem 9865178
SureChEMBL SCHEMBL3356942
CONTENTS