C0I-7QHD
General
Type : Acridine,Alkyl linked bis-ligand,Derivative of Tacrine,Carboxamide,Derivative of Donepezil,Indole,Piperidine
Chemical_Nomenclature : (3~{S})-1-[[4-[2-(1~{H}-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide
Canonical SMILES : C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCCNC(=O)C4CCCN(C4)CC5=CC=C(C=C5)C(=O)NCCC6=CNC7=CC=CC=C76
InChI : InChI=1S\/C40H46N6O2\/c47-39(43-23-20-30-25-44-35-13-4-1-10-32(30)35)29-18-16-28(17-19-29)26-46-24-7-9-31(27-46)40(48)42-22-8-21-41-38-33-11-2-5-14-36(33)45-37-15-6-3-12-34(37)38\/h1-2,4-5,10-11,13-14,16-19,25,31,44H,3,6-9,12,15,20-24,26-27H2,(H,41,45)(H,42,48)(H,43,47)\/t31-\/m0\/s1
InChIKey : XQXLUAZIHQBRBM-HKBQPEDESA-N
Other name(s) : compound 39,C0I
MW : 642.83
Formula : C40H46N6O2
CAS_number :
PubChem : 166175723
UniChem : XQXLUAZIHQBRBM-HKBQPEDESA-N
IUPHAR :
Wikipedia :
Target
Families : C0I-7QHD ligand of proteins in family: BCHE
Stucture : 7QHD Human Butyrylcholinesterase in complex with (S)-1-(4-((2-(1H-indol-3-yl)ethyl)carbamoyl)benzyl)-N-(3-((1,2,3,4-tetrahydroacridin-9-yl)amino)propyl)piperidine-3-carboxamide, compound 39
Protein : human-BCHE
References (1)
| Title : Rapid discovery and crystallography study of highly potent and selective butylcholinesterase inhibitors based on oxime-containing libraries and conformational restriction strategies - Jing_2023_Bioorg.Chem_134_106465 |
| Author(s) : Jing L , Wei W , Meng B , Chantegreil F , Nachon F , Martinez A , Wu G , Zhao H , Song Y , Kang D , Brazzolotto X , Zhan P , Liu X |
| Ref : Bioorg Chem , 134 :106465 , 2023 |
| Abstract : Jing_2023_Bioorg.Chem_134_106465 |
| ESTHER : Jing_2023_Bioorg.Chem_134_106465 |
| PubMedSearch : Jing_2023_Bioorg.Chem_134_106465 |
| PubMedID: 36933339 |
| Gene_locus related to this paper: human-BCHE |