compound 2f [Jiang et al., 2018]   Click here for help

GtoPdb Ligand ID: 9810

Synonyms: dual GSK-3β/AChE inhibitor
Compound class: Synthetic organic
Comment: Compound 2f is a hybrid molecule that combines a selective glycogen synthase kinase-3β (GSK-3β) inhibitor (GSK-3β inhibitor 3 [PMID: 25845281]) with the acetylcholinesterase (AChE) inhibitor tacrine [1]. It is predicted that this approach may improve clinical efficacy in Alzheimer's disease (AD) by simultaneously targeting these two crucial AD targets, and presents as a useful tool for furthering AD drug discovery. It is active in vitro and in vivo.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 146.37
Molecular weight 556.23
XLogP 3.37
No. Lipinski's rules broken 0
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Canonical SMILES COc1nc(sc1C(=O)NCCCNc1c2CCCCc2nc2c1cccc2)c1ccnc(c1)NC(=O)C1CC1
Isomeric SMILES COc1nc(sc1C(=O)NCCCNc1c2CCCCc2nc2c1cccc2)c1ccnc(c1)NC(=O)C1CC1
InChI InChI=1S/C30H32N6O3S/c1-39-29-26(40-30(36-29)19-13-16-31-24(17-19)35-27(37)18-11-12-18)28(38)33-15-6-14-32-25-20-7-2-4-9-22(20)34-23-10-5-3-8-21(23)25/h2,4,7,9,13,16-18H,3,5-6,8,10-12,14-15H2,1H3,(H,32,34)(H,33,38)(H,31,35,37)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
dual GSK-3β/AChE inhibitor
Database Links Click here for help
GtoPdb PubChem SID 354702282
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