5-(4-(7-PHENOXYHEPTYL)PIPERAZIN-1-YL)PENTAN-1-AMINE TRIHYDROCHLORIDE

/static/temp/default.svg Search structure
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 UZJNVGWMLSFMMW-UHFFFAOYSA-N
Smiles Cl.Cl.Cl.NCCCCCN1CCN(CCCCCCCOc2ccccc2)CC1
InChI
InChI=1S/C22H39N3O.3ClH/c23-14-8-5-10-16-25-19-17-24(18-20-25)15-9-2-1-3-11-21-26-22-12-6-4-7-13-22;;;/h4,6-7,12-13H,1-3,5,8-11,14-21,23H2;3*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H42Cl3N3O
Molecular Weight 470.95
AlogP 4.19
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 14.0
Polar Surface Area 41.73
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 26.0

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
- - 102.33 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - 102.33 - -

Cross References

Resources Reference
ChEMBL CHEMBL2283092
PubChem 76319987
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