(R)-N-(5-(1H-IMIDAZOL-4-YL)-5,6,7,8-TETRAHYDRONAPHTHALEN-1-YL)ETHANESULFONAMIDE

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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 DWUSTUPZNLOYSI-CYBMUJFWSA-N
Smiles CCS(=O)(=O)Nc1cccc2[C@@H](CCCc12)c3c[nH]cn3
InChI
InChI=1S/C15H19N3O2S/c1-2-21(19,20)18-14-8-4-5-11-12(14)6-3-7-13(11)15-9-16-10-17-15/h4-5,8-10,13,18H,2-3,6-7H2,1H3,(H,16,17)/t13-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H19N3O2S
Molecular Weight 305.4
AlogP 1.99
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 83.23
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
169.82-3801.89 - 7244.36-13803.84 46.77-1318.26 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetinae
- - - 1318.26 -
Oryctolagus cuniculus
169.82 - - - -
Rattus norvegicus
3801.89 - 7244.36-13803.84 46.77-1071.52 -

Cross References

Resources Reference
ChEMBL CHEMBL2261355
PubChem 76326541
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