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6H12-(R)2

General

Type : Derivative of Tacrine,Derivative of Valmerin,Urea derivative,GSK-3 kinase inhibitor,Multitarget,Isoindole,Indole,Triazol

Chemical_Nomenclature : 1-[(10bR)-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-[4-[[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]methoxymethyl]pyridin-2-yl]urea

Canonical SMILES : C1CCN2C(C1)C3=C(C2=O)C=CC=C3NC(=O)NC4=NC=CC(=C4)COCC5=CN(N=N5)CCNC6=C7CCCCC7=NC8=CC=CC=C86 || C1CCN2C(C1)C3=C(C2=O)C=CC=C3NC(=O)NC4=NC=CC(=C4)COCC5=C[N](N=N5)CCNC7=C6CCCCC6=NC8=CC=CC=C78

InChI : InChI=1S\/C37H39N9O3\/c47-36-28-10-7-13-31(34(28)32-14-5-6-18-46(32)36)41-37(48)42-33-20-24(15-16-38-33)22-49-23-25-21-45(44-43-25)19-17-39-35-26-8-1-3-11-29(26)40-30-12-4-2-9-27(30)35\/h1,3,7-8,10-11,13,15-16,20-21,32H,2,4-6,9,12,14,17-19,22-23H2,(H,39,40)(H2,38,41,42,48)\/t32-\/m1\/s1

InChIKey : IDMGTGWKKYHBFA-JGCGQSQUSA-N || UJAHYENXDKLQNE-TXKQGMEVSA-N || IDMGTGWKKYHBFA-UHFFFAOYSA-N

Other name(s) : FJK,1-(6-Oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)-3-(4-(((1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)methyl)pyridin-2-yl)urea

MW : 657.8

Formula : C37H39N9O3

CAS_number :

PubChem : 138320047

UniChem : IDMGTGWKKYHBFA-JGCGQSQUSA-N || UJAHYENXDKLQNE-TXKQGMEVSA-N || IDMGTGWKKYHBFA-UHFFFAOYSA-N

IUPHAR :

Wikipedia :

Target

Families : 6H12-(R)2 ligand of proteins in family: ACHE

Stucture : 6H12 Crystal structure of Torpedo californica ACHE complexed to 1-(6-Oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)-3-(4-(((1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)methyl)pyridin-2-yl)urea

Protein : torca-ACHE

References (1)

Title : Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3 - Oukoloff_2019_Eur.J.Med.Chem_168_58
Author(s) : Oukoloff K , Coquelle N , Bartolini M , Naldi M , Le Guevel R , Bach S , Josselin B , Ruchaud S , Catto M , Pisani L , Denora N , Iacobazzi RM , Silman I , Sussman JL , Buron F , Colletier JP , Jean L , Routier S , Renard PY
Ref : Eur Journal of Medicinal Chemistry , 168 :58 , 2019
Abstract : Oukoloff_2019_Eur.J.Med.Chem_168_58
ESTHER : Oukoloff_2019_Eur.J.Med.Chem_168_58
PubMedSearch : Oukoloff_2019_Eur.J.Med.Chem_168_58
PubMedID: 30798053
Gene_locus related to this paper: torca-ACHE