2-(2-(4-(2,5-DICHLOROPHENYL)PIPERAZIN-1-YL)ETHYL)-2-AZASPIRO[4.4]NONANE-1,3-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 PBOALASTYPPBPW-UHFFFAOYSA-N
Smiles Clc1ccc(Cl)c(c1)N2CCN(CCN3C(=O)CC4(CCCC4)C3=O)CC2
InChI
InChI=1S/C20H25Cl2N3O2/c21-15-3-4-16(22)17(13-15)24-10-7-23(8-11-24)9-12-25-18(26)14-20(19(25)27)5-1-2-6-20/h3-4,13H,1-2,5-12,14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H25Cl2N3O2
Molecular Weight 410.34
AlogP 3.93
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 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
- - - 54.61-54.95 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 54.61-54.95 -

Cross References

Resources Reference
ChEMBL CHEMBL56620
PubChem 9909471
SureChEMBL SCHEMBL6577785
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