7-(4-(7-PHENOXYHEPTYL)PIPERAZIN-1-YL)HEPTAN-1-AMINE TRIHYDROCHLORIDE

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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 DCSVTGJGNXHTLB-UHFFFAOYSA-N
Smiles Cl.Cl.Cl.NCCCCCCCN1CCN(CCCCCCCOc2ccccc2)CC1
InChI
InChI=1S/C24H43N3O.3ClH/c25-16-10-3-1-4-11-17-26-19-21-27(22-20-26)18-12-5-2-6-13-23-28-24-14-8-7-9-15-24;;;/h7-9,14-15H,1-6,10-13,16-23,25H2;3*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H46Cl3N3O
Molecular Weight 499.0
AlogP 5.1
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 16.0
Polar Surface Area 41.73
Molecular species BASE
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 Histamine receptor
- - 213.8 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - 213.8 - -

Cross References

Resources Reference
ChEMBL CHEMBL2283089
PubChem 76323651
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