N-[5-(1H-IMIDAZOL-4-YL)-5,6,7,8-TETRAHYDRO-NAPHTHALEN-1-YL]-ACETAMIDE

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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 SXPWQXVCFMMCEE-UHFFFAOYSA-N
Smiles CC(=O)Nc1cccc2C(CCCc12)c3c[nH]cn3
InChI
InChI=1S/C15H17N3O/c1-10(19)18-14-7-3-4-11-12(14)5-2-6-13(11)15-8-16-9-17-15/h3-4,7-9,13H,2,5-6H2,1H3,(H,16,17)(H,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H17N3O
Molecular Weight 255.31
AlogP 1.85
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 57.78
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

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
1288.25-14454.4 - - 524.81 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
1288.25 - - - -
Rattus norvegicus
14454.4 - - 524.81 -

Cross References

Resources Reference
ChEMBL CHEMBL109848
PubChem 9813756
SureChEMBL SCHEMBL7103227
CONTENTS