CHEMBL4165327
IC50 nM AChE 0.36 +/- 0.04 BChE 1790 +/- 50
General
Type : Derivative of Donepezil, Inden, Piridine
Chemical_Nomenclature : 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one || 2-[(1-Benzyl-3-bromo-pyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-indan-1-one bromide || 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide || 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one iodide
Canonical SMILES : COC1=C(C=C2C(=C1)CC(C2=O)CC3=C(C=[N+](C=C3)CC4=CC=CC=C4)Br)OC || COC1=C(C=C2C(=C1)CC(C2=O)CC3=C(C=[N+](C=C3)CC4=CC=CC=C4)Br)OC.[Br-] || COC1=C(C=C2C(=C1)CC(C2=O)CC3=C(C=[N+](C=C3)CC4=CC=CC=C4)Br)OC.[I-]
InChI : InChI=1S\/C24H23BrNO3\/c1-28-22-12-18-11-19(24(27)20(18)13-23(22)29-2)10-17-8-9-26(15-21(17)25)14-16-6-4-3-5-7-16\/h3-9,12-13,15,19H,10-11,14H2,1-2H3\/q+1 || InChI=1S\/C24H23BrNO3.BrH\/c1-28-22-12-18-11-19(24(27)20(18)13-23(22)29-2)10-17-8-9-26(15-21(17)25)14-16-6-4-3-5-7-16\;\/h3-9,12-13,15,19H,10-11,14H2,1-2H3\;1H\/q+1\;\/p-1 || InChI=1S\/C24H23BrNO3.HI\/c1-28-22-12-18-11-19(24(27)20(18)13-23(22)29-2)10-17-8-9-26(15-21(17)25)14-16-6-4-3-5-7-16\;\/h3-9,12-13,15,19H,10-11,14H2,1-2H3\;1H\/q+1\;\/p-1
InChIKey : WBXLGRPEPUDTKJ-UHFFFAOYSA-N || HJANHZWEMNJHRA-UHFFFAOYSA-M || CAOURNJSPQNRSU-UHFFFAOYSA-M
Other name(s) : CHEMBL4299916 || SCHEMBL17321076 || BDBM50291665 || compound 13a || SCHEMBL17313104 || SCHEMBL15899402
MW : 453.3 || 533.3 || 580.3
Formula : C24H23BrNO3+ || C24H23Br2NO3 || C24H23BrINO3
CAS_number :
PubChem : 90300578, 118557808, 90300577
UniChem : WBXLGRPEPUDTKJ-UHFFFAOYSA-N, HJANHZWEMNJHRA-UHFFFAOYSA-M, CAOURNJSPQNRSU-UHFFFAOYSA-M
Target
Families : CHEMBL4165327 ligand of proteins in family
ACHE
Protein :
human-ACHE
References (1)
| Title : Novel donepezil-like N-benzylpyridinium salt derivatives as AChE inhibitors and their corresponding dihydropyridine bio-oxidizable prodrugs: Synthesis, biological evaluation and structure-activity relationship - Azzouz_2018_Eur.J.Med.Chem_145_165 |
| Author(s) : Azzouz R , Peauger L , Gembus V , nas ML , Sopkova-de Oliveira Santos J , Papamical C , Levacher V |
| Ref : Eur Journal of Medicinal Chemistry , 145 :165 , 2018 |
| Abstract : |
| PubMedSearch : Azzouz_2018_Eur.J.Med.Chem_145_165 |
| PubMedID: 29324339 |