TRANS-2-BENZHYDRYL-N,N,N-TRIMETHYI-L,3-DIOXAN-5-AMINIIINI IODIDE

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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 QPRDZNMOWOEQRF-FFPCIGOZSA-M
Smiles [I-].C[N+](C)(C)[C@@H]1CO[C@H](OC1)C(c2ccccc2)c3ccccc3
InChI
InChI=1S/C20H26NO2.HI/c1-21(2,3)18-14-22-20(23-15-18)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17;/h4-13,18-20H,14-15H2,1-3H3;1H/q+1;/p-1/t18-,20-;

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H26INO2
Molecular Weight 439.33
AlogP 1.88
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 18.46
Heavy Atoms 23.0

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 Acetylcholine receptor
- - 74.13-74.13 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - 74.13-74.13 - -
Oryctolagus cuniculus
- - 26.92-26.92 - -

Cross References

Resources Reference
ChEMBL CHEMBL2261151
CONTENTS