8-(2-(4-(2,5-DICHLOROPHENYL)PIPERAZIN-1-YL)ETHYL)-8-AZASPIRO[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 RBBPCEWGOONAPO-UHFFFAOYSA-N
Smiles Clc1ccc(Cl)c(c1)N2CCN(CCN3CCC4(CCCC4)CC3=O)CC2
InChI
InChI=1S/C21H29Cl2N3O/c22-17-3-4-18(23)19(15-17)25-12-9-24(10-13-25)11-14-26-8-7-21(16-20(26)27)5-1-2-6-21/h3-4,15H,1-2,5-14,16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H29Cl2N3O
Molecular Weight 410.38
AlogP 4.39
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 27.0

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
- - - 33.88-33.93 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 33.88-33.93 -

Cross References

Resources Reference
ChEMBL CHEMBL301224
PubChem 9822814
SureChEMBL SCHEMBL6579915
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