compound 3 [PMID: 27347366]

Ligand id: 9337

Name: compound 3 [PMID: 27347366]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 5
Rotatable bonds 20
Topological polar surface area 131
Molecular weight 630.38
XLogP 8.27
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
1-N-[(2S,3R)-3-hydroxy-4-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
Synonyms
Compound 6412 from US9096541
Database Links
PubChem CID 89836339
Search Google for chemical match using the InChIKey PHXSVGGLTIKXSW-GUZVZUIYSA-N
Search Google for chemicals with the same backbone PHXSVGGLTIKXSW
Search UniChem for chemical match using the InChIKey PHXSVGGLTIKXSW-GUZVZUIYSA-N
Search UniChem for chemicals with the same backbone PHXSVGGLTIKXSW
Comments
Inhibitor 3 showed potent BACE2 inhibitory activity, ~174,000-fold selectivity over BACE1 and ~15,000-fold selectivity over Cathepsin D [1]. Note the PDB structure 5DQC is a co-crystalisation with comound 2 as PubChem CID 89836206 Inhibitor 3 is described in a patent as example 6412 [2]. Activity data is included for ~30 analogues.