CYCLOPROPANESULFONIC ACID [5-(1H-IMIDAZOL-4-YL)-5,6,7,8-TETRAHYDRO-NAPHTHALEN-1-YL]-AMIDE

/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 UVQRVHVFXJDEEN-UHFFFAOYSA-N
Smiles O=S(=O)(Nc1cccc2C(CCCc12)c3c[nH]cn3)C4CC4
InChI
InChI=1S/C16H19N3O2S/c20-22(21,11-7-8-11)19-15-6-2-3-12-13(15)4-1-5-14(12)16-9-17-10-18-16/h2-3,6,9-11,14,19H,1,4-5,7-8H2,(H,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H19N3O2S
Molecular Weight 317.41
AlogP 2.13
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 22.0

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
5623.41 - - 537.03-2691.53 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
5623.41 - - - -
Rattus norvegicus
- - - 537.03-2691.53 -

Cross References

Resources Reference
ChEMBL CHEMBL325897
PubChem 10267873
CONTENTS