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1-Dodecylindoline-2,3-dione

Ki microM human-CES2 0.008+/- 0.001 human-CES2 0.010+/-0.002 rabbit liver carboxylesteraser 0.088 +/6 0.006 AChE >100 BChE >100

General

Type : Indole

Chemical_Nomenclature : 1-dodecylindole-2,3-dione

Canonical SMILES : CCCCCCCCCCCCN1C2=CC=CC=C2C(=O)C1=O

InChI : InChI=1S\/C20H29NO2\/c1-2-3-4-5-6-7-8-9-10-13-16-21-18-15-12-11-14-17(18)19(22)20(21)23\/h11-12,14-15H,2-10,13,16H2,1H3

InChIKey : GQEQKTGRIPEAKW-UHFFFAOYSA-N

Other name(s) : CHEMBL222644,1-Dodecyl-1H-indole-2,3-dione,1-dodecyl-isatin,Isatin-based compound, 62,SCHEMBL3016105,ZINC2272127

MW : 315.4

Formula : C20H29NO2

CAS_number :

PubChem : 1897797

UniChem : GQEQKTGRIPEAKW-UHFFFAOYSA-N

Target

Families : 1-Dodecylindoline-2,3-dione ligand of proteins in family
Carb_B_Chordata

Protein :
human-CES2 human-CES1

References (1)

Title : Selective inhibition of carboxylesterases by isatins, indole-2,3-diones - Hyatt_2007_J.Med.Chem_50_1876
Author(s) : Hyatt JL , Moak T , Hatfield MJ , Tsurkan L , Edwards CC , Wierdl M , Danks MK , Wadkins RM , Potter PM
Ref : Journal of Medicinal Chemistry , 50 :1876 , 2007
Abstract : Hyatt_2007_J.Med.Chem_50_1876
ESTHER : Hyatt_2007_J.Med.Chem_50_1876
PubMedSearch : Hyatt_2007_J.Med.Chem_50_1876
PubMedID: 17378546 
Array
(
    [id] => 678
    [inhibitor] => 1-Dodecylindoline-2,3-dione
    [type] => Array
        (
            [0] => Indole
        )

    [other_name] => Array
        (
            [0] => CHEMBL222644
            [1] => 1-Dodecyl-1H-indole-2,3-dione
            [2] => 1-dodecyl-isatin
            [3] => Isatin-based compound, 62
            [4] => SCHEMBL3016105
            [5] => ZINC2272127
        )

    [chemical_nomenclature] => 1-dodecylindole-2,3-dione
    [formula] => C20H29NO2
    [cas_number] => 
    [mw] => 315.4
    [pick_me_to_call] => display_script
    [kinetic_parameter] => 
    [paper] => Hyatt_2007_J.Med.Chem_50_1876
    [comment] => Ki microM human-CES2 0.008+\/- 0.001 human-CES2  0.010+\/-0.002 rabbit liver carboxylesteraser 0.088 +\/6 0.006  AChE >100  BChE >100
    [gene_locus] => human-CES2 || human-CES1
    [kin_inhibitor] => 
    [cid] => 1897797
    [family] => Carb_B_Chordata
    [inchikey] => GQEQKTGRIPEAKW-UHFFFAOYSA-N
    [canonicalsmiles] => CCCCCCCCCCCCN1C2=CC=CC=C2C(=O)C1=O
    [inchi] => InChI=1S\/C20H29NO2\/c1-2-3-4-5-6-7-8-9-10-13-16-21-18-15-12-11-14-17(18)19(22)20(21)23\/h11-12,14-15H,2-10,13,16H2,1H3
    [wikipedia] => 
    [iupharlig] => 
    [structure] => 
    [substrate] => 
    [interact_gene_locus] => 
    [mutation] => 
    [comment2] => 
    [extoxnet] => 
    [news] => 
    [theoretical_model] => 
)