N-[5-(1H-IMIDAZOL-4-YL)-6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-1-YL]-METHANESULFONAMIDE

/static/temp/default.svg Search structure
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 ITBAOQCXPVCRHN-UHFFFAOYSA-N
Smiles CS(=O)(=O)Nc1cccc2C(CCCCc12)c3c[nH]cn3
InChI
InChI=1S/C15H19N3O2S/c1-21(19,20)18-14-8-4-7-11-12(14)5-2-3-6-13(11)15-9-16-10-17-15/h4,7-10,13,18H,2-3,5-6H2,1H3,(H,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H19N3O2S
Molecular Weight 305.4
AlogP 2.1
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 83.22
Molecular species NEUTRAL
Aromatic Rings 2.0
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
19054.61 - - 1348.96-10000 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetinae
- - - 10000 -
Oryctolagus cuniculus
19054.61 - - - -
Rattus norvegicus
- - - 1348.96-2511.89 -

Cross References

Resources Reference
ChEMBL CHEMBL322492
PubChem 9815005
SureChEMBL SCHEMBL7105258
CONTENTS