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3. ZINC59501712

ZINC59501712

AChE IC50= 1.35+/-0.08 microM

General

Type : Sulfur Compound,Indole,Sulfonamide,Phthalimido,Benzenesulfonamide

Chemical_Nomenclature : 4-(1,3-dioxoisoindol-2-yl)-N,N-diethylbenzenesulfonamide

Canonical SMILES : CCN(CC)S(=O)(=O)C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C2=O

InChI : InChI=1S\/C18H18N2O4S\/c1-3-19(4-2)25(23,24)14-11-9-13(10-12-14)20-17(21)15-7-5-6-8-16(15)18(20)22\/h5-12H,3-4H2,1-2H3

InChIKey : TULQZRPOXBTZLE-UHFFFAOYSA-N

Other name(s) : 4-phthalimidobenzenesulfonamide diethylamine

---

MW : 358.4

Formula : C18H18N2O4S

CAS_number :

PubChem : 124459204

UniChem : TULQZRPOXBTZLE-UHFFFAOYSA-N

Target

Families : ZINC59501712 ligand of proteins in family
BCHE

Protein :
human-BCHE

References (2)

1. 4-Phthalimidobenzenesulfonamide Derivatives as Acetylcholinesterase and Butyrylcholinesterase Inhibitors: DFTs, 3D-QSAR, ADMET, and Molecular Dynamic Simulation

Title : 4-Phthalimidobenzenesulfonamide Derivatives as Acetylcholinesterase and Butyrylcholinesterase Inhibitors: DFTs, 3D-QSAR, ADMET, and Molecular Dynamic Simulation - Ejaz_2022_Neurodegener.Dis__

Author(s) : Ejaz SA , Fayyaz A , Mahmood HMK , Aziz M , Ejaz SR , Alkhuriji AF , WA IA-M , Aborode AT , Batiha GE

Ref : Neurodegener Dis , : , 2022

Abstract : Ejaz_2022_Neurodegener.Dis__

ESTHER : Ejaz_2022_Neurodegener.Dis__

PubMedSearch : Ejaz_2022_Neurodegener.Dis__

PubMedID: 36288689

2. Synthesis and molecular docking studies of some 4-phthalimidobenzenesulfonamide derivatives as acetylcholinesterase and butyrylcholinesterase inhibitors

Title : Synthesis and molecular docking studies of some 4-phthalimidobenzenesulfonamide derivatives as acetylcholinesterase and butyrylcholinesterase inhibitors - Soyer_2017_J.Enzyme.Inhib.Med.Chem_32_13

Author(s) : Soyer Z , Uysal S , Parlar S , Tarikogullari Dogan AH , Alptuzun V

Ref : J Enzyme Inhib Med Chem , 32 :13 , 2017

Abstract : Soyer_2017_J.Enzyme.Inhib.Med.Chem_32_13

ESTHER : Soyer_2017_J.Enzyme.Inhib.Med.Chem_32_13

PubMedSearch : Soyer_2017_J.Enzyme.Inhib.Med.Chem_32_13

PubMedID: 27766908

Array
(
    [id] => 720
    [inhibitor] => ZINC59501712
    [type] => Array
        (
            [0] => Sulfur Compound
            [1] => Indole
            [2] => Sulfonamide
            [3] => Phthalimido
            [4] => Benzenesulfonamide
        )

    [other_name] => Array
        (
            [0] => 4-phthalimidobenzenesulfonamide diethylamine
        )

    [chemical_nomenclature] => 4-(1,3-dioxoisoindol-2-yl)-N,N-diethylbenzenesulfonamide
    [formula] => C18H18N2O4S
    [cas_number] => 
    [mw] => 358.4
    [pick_me_to_call] => display_script
    [kinetic_parameter] => 
    [paper] => Ejaz_2022_Neurodegener.Dis__ || Soyer_2017_J.Enzyme.Inhib.Med.Chem_32_13
    [comment] => AChE IC50= 1.35+\/-0.08 microM
    [gene_locus] => human-BCHE
    [kin_inhibitor] => 
    [cid] => 124459204
    [family] => BCHE
    [inchikey] => TULQZRPOXBTZLE-UHFFFAOYSA-N
    [canonicalsmiles] => CCN(CC)S(=O)(=O)C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C2=O
    [inchi] => InChI=1S\/C18H18N2O4S\/c1-3-19(4-2)25(23,24)14-11-9-13(10-12-14)20-17(21)15-7-5-6-8-16(15)18(20)22\/h5-12H,3-4H2,1-2H3
    [wikipedia] => 
    [iupharlig] => 
    [structure] => 
    [substrate] => 
    [interact_gene_locus] => 
    [mutation] => 
    [comment2] => 
    [extoxnet] => 
    [news] => 
    [theoretical_model] => 
)