N-METHYL-N-(4-(4-(9-PHENOXYNONYL)PIPERAZIN-1-YL)BUTYL)ACETAMIDE DIHYDROCHLORIDE

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Molecule Category Salt-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 KZVBITMACWIRCH-UHFFFAOYSA-N
Smiles Cl.Cl.CN(CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1)C(=O)C
InChI
InChI=1S/C26H45N3O2.2ClH/c1-25(30)27(2)17-12-13-19-29-22-20-28(21-23-29)18-11-6-4-3-5-7-14-24-31-26-15-9-8-10-16-26;;/h8-10,15-16H,3-7,11-14,17-24H2,1-2H3;2*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H47Cl2N3O2
Molecular Weight 504.58
AlogP 4.87
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 16.0
Polar Surface Area 36.02
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 31.0

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 Histamine receptor
- - 69.18 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - 69.18 - -

Cross References

Resources Reference
ChEMBL CHEMBL2283081
PubChem 76323644
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