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

/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 IQEFAMIOKAKDBC-UHFFFAOYSA-N
Smiles CN(c1c(O)ccc2C(CCCc12)C3=NCCN3)S(=O)(=O)C
InChI
InChI=1S/C15H21N3O3S/c1-18(22(2,20)21)14-11-4-3-5-12(15-16-8-9-17-15)10(11)6-7-13(14)19/h6-7,12,19H,3-5,8-9H2,1-2H3,(H,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H21N3O3S
Molecular Weight 323.41
AlogP 1.06
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 90.38
Molecular species BASE
Aromatic Rings 1.0
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
- - - 5495.41-18197.01 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetinae
- - - 15848.93 -
Rattus norvegicus
- - - 5495.41-18197.01 -

Cross References

Resources Reference
ChEMBL CHEMBL2261354
PubChem 76330200
CONTENTS