2,2,2-TRIFLUORO-ETHANESULFONIC ACID [5-(1H-IMIDAZOL-4-YL)-5,6,7,8-TETRAHYDRO-NAPHTHALEN-1-YL]-AMIDE

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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 ZTIJSDAZRCWHKE-UHFFFAOYSA-N
Smiles FC(F)(F)CS(=O)(=O)Nc1cccc2C(CCCc12)c3c[nH]cn3
InChI
InChI=1S/C15H16F3N3O2S/c16-15(17,18)8-24(22,23)21-13-6-2-3-10-11(13)4-1-5-12(10)14-7-19-9-20-14/h2-3,6-7,9,12,21H,1,4-5,8H2,(H,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16F3N3O2S
Molecular Weight 359.37
AlogP 2.65
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 83.22
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

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
2818.38 - 27542.29-42657.95 251.19 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
2818.38 - - - -
Rattus norvegicus
- - 27542.29-42657.95 251.19 -

Cross References

Resources Reference
ChEMBL CHEMBL321644
PubChem 9950711
SureChEMBL SCHEMBL7098535
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