donecopride   Click here for help

GtoPdb Ligand ID: 10584

Synonyms: compound 1 [PMID: 25793650] | MR31147 [2]
Compound class: Synthetic organic
Comment: Donecopride is a small molecule that exhibits potent dual actions as an acetylcholinesterase (AChE) inhibitor and as a partial 5-HT4 receptor agonist [4]. It is a hybrid molecule that combines structural components from the AChE inhibitor donepezil, and the 5-HT4 agonist RS 67333 [1] [2]. Donecopride is predicted to provide a combination of symptomatic and disease-modifying effects that are considered to offer therapeutic utility in Alzheimer's disease [3,5].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 55.56
Molecular weight 392.22
XLogP 4.84
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(N)c(cc1C(=O)CCC1CCN(CC1)CC1CCCCC1)Cl
Isomeric SMILES COc1cc(N)c(cc1C(=O)CCC1CCN(CC1)CC1CCCCC1)Cl
InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 1 [PMID: 25793650] | MR31147 [2]
Database Links Click here for help
Specialist databases
GPCRdb Ligand donecopride
Other databases
BindingDB Ligand 50079362
ChEMBL Ligand CHEMBL3417009
GtoPdb PubChem SID 404859031
PubChem CID 86582973
Search Google for chemical match using the InChIKey FTRZTHFGTILUPE-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FTRZTHFGTILUPE
UniChem Compound Search for chemical match using the InChIKey FTRZTHFGTILUPE-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey FTRZTHFGTILUPE-UHFFFAOYSA-N