8-{2-[4-(2-CHLORO-PHENYL)-PIPERAZIN-1-YL]-ETHYL}-8-AZA-SPIRO[4.5]DECAN-7-ONE

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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 BYHQOSOPNSLUAD-UHFFFAOYSA-N
Smiles Clc1ccccc1N2CCN(CCN3CCC4(CCCC4)CC3=O)CC2
InChI
InChI=1S/C21H30ClN3O/c22-18-5-1-2-6-19(18)24-14-11-23(12-15-24)13-16-25-10-9-21(17-20(25)26)7-3-4-8-21/h1-2,5-6H,3-4,7-17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H30ClN3O
Molecular Weight 375.94
AlogP 3.72
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 26.79
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 26.0

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
- - - 70.04-70.79 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 70.04-70.79 -

Cross References

Resources Reference
ChEMBL CHEMBL299454
PubChem 11234230
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