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8U2-7AIX7AY-compound5i

Coquelle, N.,Colletier, J.P.

General

Type : Derivative of Huperzine,Quinoline,Alkyl linked bis-ligand,Multitarget,Derivative of Capsaicin,Antioxidant

Chemical_Nomenclature : 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide

Canonical SMILES : COc1cc(ccc1O)CNC(=O)Cc2cn(nn2)CCCCC3CC4Cc5c(c(c6ccc(cc6n5)Cl)N)C(C4)C3

InChI : InChI=1S\/C32H37ClN6O3\/c1-42-29-14-20(5-8-28(29)40)17-35-30(41)16-24-18-39(38-37-24)9-3-2-4-19-10-21-12-22(11-19)31-27(13-21)36-26-15-23(33)6-7-25(26)32(31)34\/h5-8,14-15,18-19,21-22,40H,2-4,9-13,16-17H2,1H3,(H2,34,36)(H,35,41)\/t19-,21+,22-\/m1\/s1

InChIKey : ACGLNWGWENJFEC-BAGYTPMASA-N

Other name(s) : 8U2

MW : 589.13

Formula : C32H37ClN6O3

CAS_number :

PubChem :

UniChem : ACGLNWGWENJFEC-BAGYTPMASA-N

Target

Families : 8U2-7AIX7AY-compound5i ligand of proteins in family
ACHE BCHE

Protein :
torca-ACHE human-BCHE

References (1)

Title : Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP\/PS1 Mice - Viayna_2021_J.Med.Chem_64_812
Author(s) : Viayna E , Coquelle N , Cieslikiewicz-Bouet M , Cisternas P , Oliva CA , Sanchez-Lopez E , Ettcheto M , Bartolini M , De Simone A , Ricchini M , Rendina M , Pons M , Firuzi O , Perez B , Saso L , Andrisano V , Nachon F , Brazzolotto X , Garcia ML , Camins A , Silman I , Jean L , Inestrosa NC , Colletier JP , Renard PY , Munoz-Torrero D
Ref : Journal of Medicinal Chemistry , 64 :812 , 2021
Abstract : Viayna_2021_J.Med.Chem_64_812
ESTHER : Viayna_2021_J.Med.Chem_64_812
PubMedSearch : Viayna_2021_J.Med.Chem_64_812
PubMedID: 33356266
Gene_locus related to this paper: human-ACHE 
Array
(
    [id] => 1578
    [inhibitor] => 8U2-7AIX7AY-compound5i
    [type] => Array
        (
            [0] => Derivative of Huperzine
            [1] => Quinoline
            [2] => Alkyl linked bis-ligand
            [3] => Multitarget
            [4] => Derivative of Capsaicin
            [5] => Antioxidant
        )

    [other_name] => Array
        (
            [0] => 8U2
        )

    [chemical_nomenclature] => 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide
    [formula] => C32H37ClN6O3
    [cas_number] => 
    [mw] => 589.13
    [pick_me_to_call] => display_script
    [kinetic_parameter] => 
    [paper] => Viayna_2021_J.Med.Chem_64_812
    [comment] => Coquelle, N.,Colletier, J.P.
    [gene_locus] => torca-ACHE || human-BCHE
    [kin_inhibitor] => 
    [cid] => 
    [family] => ACHE || BCHE
    [inchikey] => ACGLNWGWENJFEC-BAGYTPMASA-N
    [canonicalsmiles] => COc1cc(ccc1O)CNC(=O)Cc2cn(nn2)CCCCC3CC4Cc5c(c(c6ccc(cc6n5)Cl)N)C(C4)C3
    [inchi] => InChI=1S\/C32H37ClN6O3\/c1-42-29-14-20(5-8-28(29)40)17-35-30(41)16-24-18-39(38-37-24)9-3-2-4-19-10-21-12-22(11-19)31-27(13-21)36-26-15-23(33)6-7-25(26)32(31)34\/h5-8,14-15,18-19,21-22,40H,2-4,9-13,16-17H2,1H3,(H2,34,36)(H,35,41)\/t19-,21+,22-\/m1\/s1
    [wikipedia] => 
    [iupharlig] => 
    [structure] => 
    [substrate] => 
    [interact_gene_locus] => 
    [mutation] => 
    [comment2] => 
    [extoxnet] => 
    [news] => 
    [theoretical_model] => 
)