8-(2-(4-(2-ISOPROPOXYPHENYL)PIPERAZIN-1-YL)ETHYL)-8-AZASPIRO[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 WOTQTCOGYGHNIU-UHFFFAOYSA-N
Smiles CC(C)Oc1ccccc1N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2
InChI
InChI=1S/C24H35N3O3/c1-19(2)30-21-8-4-3-7-20(21)26-14-11-25(12-15-26)13-16-27-22(28)17-24(18-23(27)29)9-5-6-10-24/h3-4,7-8,19H,5-6,9-18H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H35N3O3
Molecular Weight 413.55
AlogP 3.35
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 53.09
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 30.0

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
- - - 2.82-2.83 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 2.82-2.83 -

Cross References

Resources Reference
ChEMBL CHEMBL60583
PubChem 11154198
CONTENTS