8-{2-[4-(2-CHLORO-5-FLUORO-PHENYL)-PIPERAZIN-1-YL]-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 BQIVUTQNTYCGLI-UHFFFAOYSA-N
Smiles Fc1ccc(Cl)c(c1)N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2
InChI
InChI=1S/C21H27ClFN3O2/c22-17-4-3-16(23)13-18(17)25-10-7-24(8-11-25)9-12-26-19(27)14-21(15-20(26)28)5-1-2-6-21/h3-4,13H,1-2,5-12,14-15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H27ClFN3O2
Molecular Weight 407.91
AlogP 3.51
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 28.0

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
- - - 86.16-87.1 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 86.16-87.1 -

Cross References

Resources Reference
ChEMBL CHEMBL293539
PubChem 9844321
SureChEMBL SCHEMBL6581749
CONTENTS