C4I-7QHE
General
Type : Acridine,Alkyl linked bis-ligand,Derivative of Tacrine,Carboxamide,Derivative of Donepezil,Naphthalen,Piperidine
Chemical_Nomenclature : (3~{S})-1-[[4-(naphthalen-1-ylcarbamoyl)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)NC6=CC=CC7=CC=CC=C76
InChI : InChI=1S\/C40H43N5O2\/c46-39(42-24-9-23-41-38-33-14-3-5-16-36(33)43-37-17-6-4-15-34(37)38)31-12-8-25-45(27-31)26-28-19-21-30(22-20-28)40(47)44-35-18-7-11-29-10-1-2-13-32(29)35\/h1-3,5,7,10-11,13-14,16,18-22,31H,4,6,8-9,12,15,17,23-27H2,(H,41,43)(H,42,46)(H,44,47)\/t31-\/m0\/s1
InChIKey : YUEGXFMZPDSPEB-HKBQPEDESA-N
Other name(s) : compound 43,C4I
MW : 625.80
Formula : C40H43N5O2
CAS_number :
PubChem : 166174527
UniChem : YUEGXFMZPDSPEB-HKBQPEDESA-N
IUPHAR :
Wikipedia :
Target
Families : C4I-7QHE ligand of proteins in family: BCHE
Stucture : 7QHE Human Butyrylcholinesterase in complex with (S)-1-(4-((naphthalen-1-yl)carbamoyl)benzyl)-N-(3-((1,2,3,4-tetrahydroacridin-9-yl)amino)propyl)piperidine-3-carboxamide, compound 43
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 |