2,2,2-TRIFLUORO-N-METHYL-N-(4-(4-(9-PHENOXYNONYL)PIPERAZIN-1-YL)BUTYL)ACETAMIDE DIHYDROCHLORIDE

/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 SNASRFQYZBOWFY-UHFFFAOYSA-N
Smiles Cl.Cl.CN(CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1)C(=O)C(F)(F)F
InChI
InChI=1S/C26H42F3N3O2.2ClH/c1-30(25(33)26(27,28)29)16-11-12-18-32-21-19-31(20-22-32)17-10-5-3-2-4-6-13-23-34-24-14-8-7-9-15-24;;/h7-9,14-15H,2-6,10-13,16-23H2,1H3;2*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H44Cl2F3N3O2
Molecular Weight 558.55
AlogP 5.96
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 17.0
Polar Surface Area 36.02
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 34.0

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
- - 100 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - 100 - -

Cross References

Resources Reference
ChEMBL CHEMBL2283080
PubChem 76312760
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