ZINC20166201-cpd8
compound 8 is a rapidly reversible selective BChE inhibitor with mixed inhibition kinetics (IC50 of 2.4 muM) for and possess a high PAMPA-BBB permeability
General
Type : Piperazine, Quinoline
Chemical_Nomenclature : (4-benzylpiperazin-1-yl)-[2-(4-methoxyphenyl)quinolin-4-yl]methanone
Canonical SMILES : COC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCN(CC4)CC5=CC=CC=C5
InChI : InChI=1S\/C28H27N3O2\/c1-33-23-13-11-22(12-14-23)27-19-25(24-9-5-6-10-26(24)29-27)28(32)31-17-15-30(16-18-31)20-21-7-3-2-4-8-21\/h2-14,19H,15-18,20H2,1H3
InChIKey : GAGZEGAZKAPJPQ-UHFFFAOYSA-N
Other name(s) : STK440173, ZINC20166201, AKOS003288428, MCULE-9691165759, NCGC00296884-01, ST50928271, AB00313099-02, 2-(4-methoxyphenyl)(4-quinolyl) 4-benzylpiperazinyl ketone
MW : 437.5
Formula : C28H27N3O2
CAS_number : 544465-12-5
PubChem : 1292876
UniChem : GAGZEGAZKAPJPQ-UHFFFAOYSA-N
Target
Families : ZINC20166201-cpd8 ligand of proteins in family
BCHE
Protein :
human-BCHE
References (1)
| Title : Rapid discovery of a selective butyrylcholinesterase inhibitor using structure-based virtual screening - Miles_2020_Bioorg.Med.Chem.Lett__127609 |
| Author(s) : Miles JA , Kapure JS , Singh Deora G , Courageux C , Igert A , Dias J , McGeary RP , Brazzolotto X , Ross BP |
| Ref : Bioorganic & Medicinal Chemistry Lett , :127609 , 2020 |
| PubMedID: 33039562 |