3,5-dihydroxybenzamido-huprine-hybrid-11
IC50 ACHE 0.00257 microM; IC50 BCHE 0.043 micorM IC50 BACE1 2.71 microM
General
Type : Multitarget,Derivative of Huperzine,BACE1-inhibitor,Alkyl linked bis-ligand
Chemical_Nomenclature : N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-3,5-dihydroxybenzamide
Canonical SMILES : CC1=CC2CC(C1)C3=C(C4=C(C=C(C=C4)Cl)N=C3C2)NCCCCCCCCCNC(=O)C5=CC(=CC(=C5)O)O
InChI : InChI=1S\/C33H40ClN3O3\/c1-21-13-22-15-23(14-21)31-30(16-22)37-29-19-25(34)9-10-28(29)32(31)35-11-7-5-3-2-4-6-8-12-36-33(40)24-17-26(38)20-27(39)18-24\/h9-10,13,17-20,22-23,38-39H,2-8,11-12,14-16H2,1H3,(H,35,37)(H,36,40)
InChIKey : LODADOWHBHYNFI-UHFFFAOYSA-N
Other name(s) : CHEMBL4859103,BDBM50579157
MW : 562.1
Formula : C33H40ClN3O3
CAS_number :
PubChem : 164615947
UniChem : LODADOWHBHYNFI-UHFFFAOYSA-N
IUPHAR :
Wikipedia :
Target
Families : 3,5-dihydroxybenzamido-huprine-hybrid-11 ligand of proteins in family: BCHE || ACHE
Stucture :
Protein : human-BCHE || human-ACHE
References (1)
| Title : From virtual screening hits targeting a cryptic pocket in BACE-1 to a nontoxic brain permeable multitarget anti-Alzheimer lead with disease-modifying and cognition-enhancing effects - Pont_2021_Eur.J.Med.Chem_225_113779 |
| Author(s) : Pont C , Ginex T , Grinan-Ferre C , Scheiner M , Mattellone A , Martinez N , Arce EM , Soriano-Fernandez Y , Naldi M , De Simone A , Barenys M , Gomez-Catalan J , Perez B , Sabate R , Andrisano V , Loza MI , Brea J , Bartolini M , Bolognesi ML , Decker M , Pallas M , Luque FJ , Munoz-Torrero D |
| Ref : Eur Journal of Medicinal Chemistry , 225 :113779 , 2021 |
| Abstract : Pont_2021_Eur.J.Med.Chem_225_113779 |
| ESTHER : Pont_2021_Eur.J.Med.Chem_225_113779 |
| PubMedSearch : Pont_2021_Eur.J.Med.Chem_225_113779 |
| PubMedID: 34418785 |