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CD-Bzl

General

Type : Alkaloid,Derivative of Cinchonine,Quinoline,Natural_modified

Chemical_Nomenclature : (1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol

Canonical SMILES : C=CC1C[N+]2(CCC1CC2C(C3=CC=NC4=CC=CC=C34)O)CC5=CC=CC=C5

InChI : InChI=1S\/C26H29N2O\/c1-2-20-18-28(17-19-8-4-3-5-9-19)15-13-21(20)16-25(28)26(29)23-12-14-27-24-11-7-6-10-22(23)24\/h2-12,14,20-21,25-26,29H,1,13,15-18H2\/q+1

InChIKey : RTHFVUKMXCJYPA-UHFFFAOYSA-N

Other name(s) : MCULE-9381258147,SCHEMBL13949293,MCULE-6617799642,1-Benzyl-2-(hydroxy(4-quinolinyl)methyl)-7-vinyl-1,4-ethanopiperidinium

MW : 465.4 || 385.5

Formula : C26H29BrN2O

CAS_number :

PubChem : 13095485, 3085408

UniChem : RTHFVUKMXCJYPA-UHFFFAOYSA-N

Target

Families : CD-Bzl ligand of proteins in family
BCHE

References (1)

Title : Design and evaluation of selective butyrylcholinesterase inhibitors based on Cinchona alkaloid scaffold - Bosak_2018_PLoS.One_13_e0205193
Author(s) : Bosak A , Ramic A , Smidlehner T , Hrenar T , Primozic I , Kovarik Z
Ref : PLoS ONE , 13 :e0205193 , 2018
Abstract : Bosak_2018_PLoS.One_13_e0205193
ESTHER : Bosak_2018_PLoS.One_13_e0205193
PubMedSearch : Bosak_2018_PLoS.One_13_e0205193
PubMedID: 30289893 
Array
(
    [id] => 819
    [inhibitor] => CD-Bzl
    [type] => Array
        (
            [0] => Alkaloid
            [1] => Derivative of Cinchonine
            [2] => Quinoline
            [3] => Natural_modified
        )

    [other_name] => Array
        (
            [0] => MCULE-9381258147
            [1] => SCHEMBL13949293
            [2] => MCULE-6617799642
            [3] => 1-Benzyl-2-(hydroxy(4-quinolinyl)methyl)-7-vinyl-1,4-ethanopiperidinium
        )

    [chemical_nomenclature] => (1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
    [formula] => C26H29BrN2O
    [cas_number] => 
    [mw] => 465.4 || 385.5
    [pick_me_to_call] => display_script
    [kinetic_parameter] => 
    [paper] => Bosak_2018_PLoS.One_13_e0205193
    [comment] => 
    [gene_locus] => 
    [kin_inhibitor] => 
    [cid] => 13095485 || 3085408
    [family] => BCHE
    [inchikey] => RTHFVUKMXCJYPA-UHFFFAOYSA-N
    [canonicalsmiles] => C=CC1C[N+]2(CCC1CC2C(C3=CC=NC4=CC=CC=C34)O)CC5=CC=CC=C5
    [inchi] => InChI=1S\/C26H29N2O\/c1-2-20-18-28(17-19-8-4-3-5-9-19)15-13-21(20)16-25(28)26(29)23-12-14-27-24-11-7-6-10-22(23)24\/h2-12,14,20-21,25-26,29H,1,13,15-18H2\/q+1
    [wikipedia] => 
    [iupharlig] => 
    [structure] => 
    [substrate] => 
    [interact_gene_locus] => 
    [mutation] => 
    [comment2] => 
    [extoxnet] => 
    [news] => 
    [theoretical_model] => 
)