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3-butyl-6-benzyloxyphthalide-Mannich-base-7d

3-butyl-6-benzyloxyphthalide Mannich base derivative 7d was the most potent agent with excellent inhibitory activities on EeAChE (IC50 = 0.087 micoM), HuAChE (IC50 = 0.041 microM) and MAO-B (IC50 = 0.30 microM)

General

Type : Monoamine-oxidase-inhibitor,Multitarget,Piperidine,Benzofuran

Chemical_Nomenclature : 3-butyl-6-((3'-hydroxy-4'-(piperidin-1-ylmethyl)benzyl)oxy)isobenzofuran-1(3H)-one

Canonical SMILES : C1=CC(=CC(=C1CN2CCCCC2)O[H])COC3=CC=C4C(=C3)C(OC4CCCC)=O

InChI : InChI=1S\/C26H33NO4\/c1-3-4-8-24-22-12-11-21(16-23(22)26(28)31-24)30-18-19-9-10-20(25(15-19)29-2)17-27-13-6-5-7-14-27\/h9-12,15-16,24H,3-8,13-14,17-18H2,1-2H3

InChIKey : KAFBBPBROARMRS-UHFFFAOYSA-N

Other name(s) :

MW : 409.52

Formula : C25H31NO4

CAS_number :

PubChem :

UniChem : KAFBBPBROARMRS-UHFFFAOYSA-N

Target

Families : 3-butyl-6-benzyloxyphthalide-Mannich-base-7d ligand of proteins in family
ACHE

Protein :
human-ACHE

References (1)

Title : Discovery of novel 3-butyl-6-benzyloxyphthalide Mannich base derivatives as multifunctional agents against Alzheimer's disease - Liu_2022_Bioorg.Med.Chem_58_116660
Author(s) : Liu Z , Shi Y , Zhang X , Yu G , Li J , Cong S , Deng Y
Ref : Bioorganic & Medicinal Chemistry , 58 :116660 , 2022
Abstract : Liu_2022_Bioorg.Med.Chem_58_116660
ESTHER : Liu_2022_Bioorg.Med.Chem_58_116660
PubMedSearch : Liu_2022_Bioorg.Med.Chem_58_116660
PubMedID: 35183029 
Array
(
    [id] => 1230
    [inhibitor] => 3-butyl-6-benzyloxyphthalide-Mannich-base-7d
    [type] => Array
        (
            [0] => Monoamine-oxidase-inhibitor
            [1] => Multitarget
            [2] => Piperidine
            [3] => Benzofuran
        )

    [other_name] => Array
        (
        )

    [chemical_nomenclature] => 3-butyl-6-((3'-hydroxy-4'-(piperidin-1-ylmethyl)benzyl)oxy)isobenzofuran-1(3H)-one
    [formula] => C25H31NO4
    [cas_number] => 
    [mw] => 409.52
    [pick_me_to_call] => display_script
    [kinetic_parameter] => 
    [paper] => Liu_2022_Bioorg.Med.Chem_58_116660
    [comment] => 3-butyl-6-benzyloxyphthalide Mannich base derivative 7d was the most potent agent with excellent inhibitory activities on EeAChE (IC50 = 0.087 micoM), HuAChE (IC50 = 0.041 microM) and MAO-B (IC50 = 0.30 microM)
    [gene_locus] => human-ACHE
    [kin_inhibitor] => 
    [cid] => 
    [family] => ACHE
    [inchikey] => KAFBBPBROARMRS-UHFFFAOYSA-N
    [canonicalsmiles] => C1=CC(=CC(=C1CN2CCCCC2)O[H])COC3=CC=C4C(=C3)C(OC4CCCC)=O
    [inchi] => InChI=1S\/C26H33NO4\/c1-3-4-8-24-22-12-11-21(16-23(22)26(28)31-24)30-18-19-9-10-20(25(15-19)29-2)17-27-13-6-5-7-14-27\/h9-12,15-16,24H,3-8,13-14,17-18H2,1-2H3
    [wikipedia] => 
    [iupharlig] => 
    [structure] => 
    [substrate] => 
    [interact_gene_locus] => 
    [mutation] => 
    [comment2] => 
    [extoxnet] => 
    [news] => 
    [theoretical_model] => 
)