8-{2-[4-(2,5-DICHLORO-PHENYL)-PIPERAZIN-1-YL]-1-METHYL-ETHYL}-8-AZA-SPIRO[4.5]DECANE-7,9-DIONE

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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 RPADCEVSPXUEKK-UHFFFAOYSA-N
Smiles CC(CN1CCN(CC1)c2cc(Cl)ccc2Cl)N3C(=O)CC4(CCCC4)CC3=O
InChI
InChI=1S/C22H29Cl2N3O2/c1-16(27-20(28)13-22(14-21(27)29)6-2-3-7-22)15-25-8-10-26(11-9-25)19-12-17(23)4-5-18(19)24/h4-5,12,16H,2-3,6-11,13-15H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H29Cl2N3O2
Molecular Weight 438.39
AlogP 4.34
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 43.86
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 29.0

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
- - - 149.34-151.36 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 149.34-151.36 -

Cross References

Resources Reference
ChEMBL CHEMBL300152
PubChem 11464777
SureChEMBL SCHEMBL6580133
CONTENTS