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Bisuracil-pentylammonium-2h

slow-binding inhibitor of AChE and possess a long drug-target residence time AChE IC50 0.2 +/- 0.01 nm, BCHE 40+/-1.6 microM. Tested in myasthenia gravis rat model

General

Type : Trifluoro,Uracil derivative

Chemical_Nomenclature : 1,6-{(3,6-Dimethyluracil-1-yl)-[3-(5-o-trifluoromethylbenzyl(diethyl)ammo-nio)pentyl)uracil-1-yl]}hexane bromide

Canonical SMILES : C1=C(N(C(N(C1=O)C)=O)CCCCCN2C(N(C(C=C2)=O)CCCCC[N+](CC)(CC)CC3=CC=CC=C3C(F)(F)F)=O)C

InChI : InChI=1S\/C32H45F3N5O4\/c1-5-40(6-2,24-26-15-9-10-16-27(26)32(33,34)35)22-14-8-13-20-39-28(41)17-21-37(31(39)44)18-11-7-12-19-38-25(3)23-29(42)36(4)30(38)43\/h9-10,15-17,21,23H,5-8,11-14,18-20,22,24H2,1-4H3\/q+1

InChIKey : TWAKAROQERVMNE-UHFFFAOYSA-N

Other name(s) :

MW : 620.73

Formula : C32H45F3N5O4+ || C32H45BrF3N5O4

CAS_number :

PubChem :

UniChem : TWAKAROQERVMNE-UHFFFAOYSA-N

Target

Families : Bisuracil-pentylammonium-2h ligand of proteins in family
ACHE

References (1)

Title : Novel slow-binding reversible acetylcholinesterase inhibitors based on uracil moieties for possible treatment of myasthenia gravis and protection from organophosphate poisoning - Saifina_2022_Eur.J.Med.Chem_246_114949
Author(s) : Saifina LF , Abdalla M , Gubaidullina LM , Zueva IV , Eltayb WA , El-Arabey AA , Kharlamova AD , Lenina OA , Semenov VE , Petrov KA
Ref : Eur Journal of Medicinal Chemistry , 246 :114949 , 2022
Abstract : Saifina_2022_Eur.J.Med.Chem_246_114949
ESTHER : Saifina_2022_Eur.J.Med.Chem_246_114949
PubMedSearch : Saifina_2022_Eur.J.Med.Chem_246_114949
PubMedID: 36462442 
Array
(
    [id] => 4710
    [inhibitor] => Bisuracil-pentylammonium-2h
    [type] => Array
        (
            [0] => Trifluoro
            [1] => Uracil derivative
        )

    [other_name] => Array
        (
        )

    [chemical_nomenclature] => 1,6-{(3,6-Dimethyluracil-1-yl)-[3-(5-o-trifluoromethylbenzyl(diethyl)ammo-nio)pentyl)uracil-1-yl]}hexane bromide
    [formula] => C32H45F3N5O4+ || C32H45BrF3N5O4
    [cas_number] => 
    [mw] => 620.73
    [pick_me_to_call] => display_script
    [kinetic_parameter] => 
    [paper] => Saifina_2022_Eur.J.Med.Chem_246_114949
    [comment] => slow-binding inhibitor of AChE and possess a long drug-target residence time AChE IC50 0.2 +\/- 0.01 nm, BCHE 40+\/-1.6 microM. Tested in myasthenia gravis rat model
    [gene_locus] => 
    [kin_inhibitor] => 
    [cid] => 
    [family] => ACHE
    [inchikey] => TWAKAROQERVMNE-UHFFFAOYSA-N
    [canonicalsmiles] => C1=C(N(C(N(C1=O)C)=O)CCCCCN2C(N(C(C=C2)=O)CCCCC[N+](CC)(CC)CC3=CC=CC=C3C(F)(F)F)=O)C
    [inchi] => InChI=1S\/C32H45F3N5O4\/c1-5-40(6-2,24-26-15-9-10-16-27(26)32(33,34)35)22-14-8-13-20-39-28(41)17-21-37(31(39)44)18-11-7-12-19-38-25(3)23-29(42)36(4)30(38)43\/h9-10,15-17,21,23H,5-8,11-14,18-20,22,24H2,1-4H3\/q+1
    [wikipedia] => 
    [iupharlig] => 
    [structure] => 
    [substrate] => 
    [interact_gene_locus] => 
    [mutation] => 
    [comment2] => 
    [extoxnet] => 
    [news] => 
    [theoretical_model] => 
)