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
SMILES / InChI / InChIKey
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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
InChI Key FTRZTHFGTILUPE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one
Synonyms Click here for help
compound 1 [PMID: 25793650] | MR31147 [2]
Database Links Click here for help
BindingDB Ligand 50079362
ChEMBL Ligand CHEMBL3417009
GtoPdb PubChem SID 404859031
PubChem CID 86582973
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