CHEMBL4092048
hAChE IC50 (microM) 0.041 BChE 10 microM
General
Type : Derivative of Donepezil, Inden, Pyridine, Carboxamide
Chemical_Nomenclature : 1-[(3-chlorophenyl)methyl]-4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]pyridin-1-ium-3-carboxamide bromide || 1-[(3-chlorophenyl)methyl]-4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]pyridin-1-ium-3-carboxamide
Canonical SMILES : COC1=C(C=C2C(=C1)CC(C2=O)CC3=C(C=[N+](C=C3)CC4=CC(=CC=C4)Cl)C(=O)N)OC.[Br-] || COC1=C(C=C2C(=C1)CC(C2=O)CC3=C(C=[N+](C=C3)CC4=CC(=CC=C4)Cl)C(=O)N)OC
InChI : InChI=1S\/C25H23ClN2O4.BrH\/c1-31-22-11-17-10-18(24(29)20(17)12-23(22)32-2)9-16-6-7-28(14-21(16)25(27)30)13-15-4-3-5-19(26)8-15\;\/h3-8,11-12,14,18H,9-10,13H2,1-2H3,(H-,27,30)\;1H || InChI=1S\/C25H23ClN2O4\/c1-31-22-11-17-10-18(24(29)20(17)12-23(22)32-2)9-16-6-7-28(14-21(16)25(27)30)13-15-4-3-5-19(26)8-15\/h3-8,11-12,14,18H,9-10,13H2,1-2H3,(H-,27,30)\/p+1
InChIKey : FIWPFDRVIPYHQB-UHFFFAOYSA-N || NQJJXIHXKYJTFG-UHFFFAOYSA-O
Other name(s) : CHEMBL4116249 || BDBM50238228 || compound 2r
MW : 531.8 || 451.9
Formula : C25H24BrClN2O4 || C25H24ClN2O4+
CAS_number :
PubChem : 137653447, 137629540
UniChem : FIWPFDRVIPYHQB-UHFFFAOYSA-N, NQJJXIHXKYJTFG-UHFFFAOYSA-O
Target
Families : CHEMBL4092048 ligand of proteins in family
ACHE
Protein :
human-ACHE
References (1)
| Title : Donepezil-Based Central Acetylcholinesterase Inhibitors by Means of a Bio-Oxidizable Prodrug Strategy: Design, Synthesis, and in Vitro Biological Evaluation - Peauger_2017_J.Med.Chem_60_5909 |
| Author(s) : Peauger L , Azzouz R , Gembus V , Tintas ML , Sopkova-de Oliveira Santos J , Bohn P , Papamicael C , Levacher V |
| Ref : Journal of Medicinal Chemistry , 60 :5909 , 2017 |
| Abstract : |
| PubMedSearch : Peauger_2017_J.Med.Chem_60_5909 |
| PubMedID: 28613859 |