6H14-(S)6
IC50: 9.5 nM for hAChE 395 nM for hBChE and 7 nM for GSK-3alpha/beta CDK-5 0.5 microM
General
Type : Derivative of Tacrine,Derivative of Valmerin,Urea derivative,GSK-3 kinase inhibitor,Multitarget,Isoindole,Indole,Triazol
Chemical_Nomenclature : 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)pyridin-2-yl)urea
Canonical SMILES : C3CC2=NC1=CC=CC=C1C(=C2CC3)NCC[N]4N=NC(=C4)C5=CN=C(C=C5)NC(NC6=CC=CC7=C6C8N(C7=O)CCCC8)=O
InChI : InChI=1S\/C35H35N9O2\/c45-34-25-10-7-13-28(32(25)30-14-5-6-18-44(30)34)39-35(46)40-31-16-15-22(20-37-31)29-21-43(42-41-29)19-17-36-33-23-8-1-3-11-26(23)38-27-12-4-2-9-24(27)33\/h1,3,7-8,10-11,13,15-16,20-21,30H,2,4-6,9,12,14,17-19H2,(H,36,38)(H2,37,39,40,46)
InChIKey : OUNZLBTXEMRQQC-UHFFFAOYSA-N
Other name(s) :
MW : 613.71
Formula : C35H35N9O2
CAS_number :
PubChem :
UniChem : OUNZLBTXEMRQQC-UHFFFAOYSA-N
IUPHAR :
Wikipedia :
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Target
Families : 6H14-(S)6 ligand of proteins in family: ACHE
Stucture : 6H14 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)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 |