TRANS-N-(2-BENZHYDRYL-L,3-DIOXAN-5-YL)-N,N-DIMETHYIAMINE OXALATE

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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 FLCBTCZLMGSCRA-HPGRIBHPSA-N
Smiles CN(C)[C@@H]1CO[C@H](OC1)C(c2ccccc2)c3ccccc3.OC(=O)C(=O)O
InChI
InChI=1S/C19H23NO2.C2H2O4/c1-20(2)17-13-21-19(22-14-17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;3-1(4)2(5)6/h3-12,17-19H,13-14H2,1-2H3;(H,3,4)(H,5,6)/t17-,19-;

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25NO6
Molecular Weight 387.43
AlogP 3.23
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 21.7
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

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
- - 371.54-1584.89 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - 371.54-1584.89 - -
Oryctolagus cuniculus
- - 389.05-389.05 - -

Cross References

Resources Reference
ChEMBL CHEMBL2261153
CONTENTS