1. Home
2. Inhibitor
3. Quinazolin-carbamate-2p

Quinazolin-carbamate-2p

the most potent inhibitor of BChE || IC50 hBCHE 13nM highly selective. the most potent inhibitor of BChE

General

Type : Quinazoline,Carbamate,Sulfur Compound

Chemical_Nomenclature : (1,3-dimethyl-2-thiophen-2-yl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate

Canonical SMILES : N2(CC1=CC(=CC=C1N(C2C3=CC=CS3)C)OC(N(CCCCCCC)[H])=O)C || CCCCCCCNC(=O)OC1=CC2=C(C=C1)N(C(N(C2)C)C3=CC=CS3)C

InChI : InChI=1S\/C22H31N3O2S\/c1-4-5-6-7-8-13-23-22(26)27-18-11-12-19-17(15-18)16-24(2)21(25(19)3)20-10-9-14-28-20\/h9-12,14-15,21H,4-8,13,16H2,1-3H3,(H,23,26)

InChIKey : UWWRFVZRXFROOL-UHFFFAOYSA-N

Other name(s) : 1,3-Dimethyl-2-(thiophen-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl n-heptylcarbamate,CHEMBL3787613,BDBM50160078

---

MW : 401.57

Formula : C22H31N3O2S

CAS_number :

PubChem : 127033914

UniChem : UWWRFVZRXFROOL-UHFFFAOYSA-N

Target

Families : Quinazolin-carbamate-2p ligand of proteins in family
BCHE

References (1)

1. Discovery of Highly Selective and Nanomolar Carbamate-Based Butyrylcholinesterase Inhibitors by Rational Investigation into Their Inhibition Mode

Title : Discovery of Highly Selective and Nanomolar Carbamate-Based Butyrylcholinesterase Inhibitors by Rational Investigation into Their Inhibition Mode - Sawatzky_2016_J.Med.Chem_59_2067

Author(s) : Sawatzky E , Wehle S , Kling B , Wendrich J , Bringmann G , Sotriffer CA , Heilmann J , Decker M

Ref : Journal of Medicinal Chemistry , 59 :2067 , 2016

Abstract : Sawatzky_2016_J.Med.Chem_59_2067

ESTHER : Sawatzky_2016_J.Med.Chem_59_2067

PubMedSearch : Sawatzky_2016_J.Med.Chem_59_2067

PubMedID: 26886849

Array
(
    [id] => 4140
    [inhibitor] => Quinazolin-carbamate-2p
    [type] => Array
        (
            [0] => Quinazoline
            [1] => Carbamate
            [2] => Sulfur Compound
        )

    [other_name] => Array
        (
            [0] => 1,3-Dimethyl-2-(thiophen-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl n-heptylcarbamate
            [1] => CHEMBL3787613
            [2] => BDBM50160078
        )

    [chemical_nomenclature] => (1,3-dimethyl-2-thiophen-2-yl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate
    [formula] => C22H31N3O2S
    [cas_number] => 
    [mw] => 401.57
    [pick_me_to_call] => display_script
    [kinetic_parameter] => 
    [paper] => Sawatzky_2016_J.Med.Chem_59_2067
    [comment] => the most potent inhibitor of BChE || IC50 hBCHE 13nM highly selective. the most potent inhibitor of BChE
    [gene_locus] => 
    [kin_inhibitor] => 
    [cid] => 127033914
    [family] => BCHE
    [inchikey] => UWWRFVZRXFROOL-UHFFFAOYSA-N
    [canonicalsmiles] => N2(CC1=CC(=CC=C1N(C2C3=CC=CS3)C)OC(N(CCCCCCC)[H])=O)C || CCCCCCCNC(=O)OC1=CC2=C(C=C1)N(C(N(C2)C)C3=CC=CS3)C
    [inchi] => InChI=1S\/C22H31N3O2S\/c1-4-5-6-7-8-13-23-22(26)27-18-11-12-19-17(15-18)16-24(2)21(25(19)3)20-10-9-14-28-20\/h9-12,14-15,21H,4-8,13,16H2,1-3H3,(H,23,26)
    [wikipedia] => 
    [iupharlig] => 
    [structure] => 
    [substrate] => 
    [interact_gene_locus] => 
    [mutation] => 
    [comment2] => 
    [extoxnet] => 
    [news] => 
    [theoretical_model] => 
)