5-(1H-IMIDAZOL-4-YL)-5,6,7,8-TETRAHYDRONAPHTHALEN-1-AMINE

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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 YBZJNASHMOQSEV-UHFFFAOYSA-N
Smiles Nc1cccc2C(CCCc12)c3c[nH]cn3
InChI
InChI=1S/C13H15N3/c14-12-6-2-3-9-10(12)4-1-5-11(9)13-7-15-8-16-13/h2-3,6-8,11H,1,4-5,14H2,(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H15N3
Molecular Weight 213.28
AlogP 1.99
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 54.7
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 16.0

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
275.42-977.24 - - 125.89-524.81 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetinae
- - - 524.81 -
Oryctolagus cuniculus
275.42 - - - -
Rattus norvegicus
977.24 - - 125.89-190.55 -

Cross References

Resources Reference
ChEMBL CHEMBL323402
PubChem 11183468
SureChEMBL SCHEMBL7103607
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