ARECAIDINE BUT-2-YNYL ESTER

/static/temp/default.svg Search structure
Molecule Category Free-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 LBFWTPRSXIRKMZ-UHFFFAOYSA-N
Smiles CC#CCOC(=O)C1=CCCN(C)C1
InChI
InChI=1S/C11H15NO2/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10/h6H,5,7-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15NO2
Molecular Weight 193.24
AlogP 1.88
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 29.54
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 14.0

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
- - - 1500-1560 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Drosophila melanogaster
- - - 1500-1560 -

Cross References

Resources Reference
ChEMBL CHEMBL1395412
PubChem 4214594
SureChEMBL SCHEMBL12648454
CONTENTS