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Inhibitor Report for: 7QAK-Cpd1

MAO-B Ki muM 4.5 +/-0.2; MAO-B IC50 muM 0.010 +/- 0.002; human AChE IC50 muM 0.12 +/- 0.01; mouse AChE IC50 muM 0.40 +/- 0.03


General
Type Monoamine-oxidase-inhibitor, Multitarget, Coumarin
Chemical_Nomenclature 7-[(4-{[benzyl(methyl)amino]methyl}benzyl)oxy]-4-(hydroxymethyl)-2H-chromen-2-one
Canonical SMILES CN(CC1=CC=CC=C1)CC2=CC=C(C=C2)COC3=CC4=C(C=C3)C(=CC(=O)O4)CO
InChI InChI=1S/C26H25NO4/c1-27(15-19-5-3-2-4-6-19)16-20-7-9-21(10-8-20)18-30-23-11-12-24-22(17-28)13-26(29)31-25(24)14-23/h2-14,28H,15-18H2,1H3
InChIKey RTJRBYKZQSYWCM-UHFFFAOYSA-N
Other name(s) CHEMBL3586771
________________________________________________________________________________________________
MW|415.5
Formula|C26H25NO4
CAS_number|
PubChem|122180463
UniChem|RTJRBYKZQSYWCM-UHFFFAOYSA-N
IUPHAR|
Wikipedia|

Target
Stucture | 1 structure: 7QAK: Mus musculus Acetylcholinesterase in complex with 7-[(4-{[benzyl(methyl)amino]methyl}benzyl)oxy]-4-(hydroxymethyl)-2H-chromen-2-one multitargeting inhibitor of AChE and MAO

References:
Search PubMed for references concerning: 7QAK-Cpd1
    Title: Dual Reversible Coumarin Inhibitors Mutually Bound to Monoamine Oxidase B and Acetylcholinesterase Crystal Structures
    Ekstrom F, Gottinger A, Forsgren N, Catto M, Iacovino LG, Pisani P, Binda C
    Ref: ACS Med Chem Lett, 13:499, 2022 : PubMed