3-(4-(7-PHENOXYHEPTYL)PIPERAZIN-1-YL)PROPAN-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 NRBNEIXUHMLHTQ-UHFFFAOYSA-N
Smiles Cl.Cl.Cl.NCCCN1CCN(CCCCCCCOc2ccccc2)CC1
InChI
InChI=1S/C20H35N3O.3ClH/c21-12-9-14-23-17-15-22(16-18-23)13-7-2-1-3-8-19-24-20-10-5-4-6-11-20;;;/h4-6,10-11H,1-3,7-9,12-19,21H2;3*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H38Cl3N3O
Molecular Weight 442.89
AlogP 3.15
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 41.73
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 24.0

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
- - 91.2 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - 91.2 - -

Cross References

Resources Reference
ChEMBL CHEMBL2283097
PubChem 76334469
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