N-[2-HYDROXY-5-(1H-IMIDAZOL-4-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 RMRXQQJMELOBDK-UHFFFAOYSA-N
Smiles CS(=O)(=O)Nc1c(O)ccc2C(CCCc12)c3c[nH]cn3
InChI
InChI=1S/C14H17N3O3S/c1-21(19,20)17-14-11-4-2-3-10(12-7-15-8-16-12)9(11)5-6-13(14)18/h5-8,10,17-18H,2-4H2,1H3,(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H17N3O3S
Molecular Weight 307.37
AlogP 1.4
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 103.46
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
16.98-229.09 - - 36.31-2511.89 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetinae
- - - 2511.89 -
Oryctolagus cuniculus
16.98 - - - -
Rattus norvegicus
229.09 - - 36.31-1258.93 -

Cross References

Resources Reference
ChEMBL CHEMBL108804
SureChEMBL SCHEMBL7097236
CONTENTS