compound 11d [PMID: 23981898]

Ligand id: 6946

Name: compound 11d [PMID: 23981898]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 113.02
Molecular weight 560.23
XLogP 5.89
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(1R,3S,4S,5R)-3-[(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}phenyl)methyl]-5-{[(3-tert-butylphenyl)methyl]amino}-4-hydroxy-1λ4-thian-1-one
Database Links
ChEMBL Ligand CHEMBL2425612
GtoPdb PubChem SID 178103528
PubChem CID 51003469
RCSB PDB Ligand 1YT
Search Google for chemical match using the InChIKey FIUDDEQHPBHZBI-XPLIUGCLSA-N
Search Google for chemicals with the same backbone FIUDDEQHPBHZBI
Search UniChem for chemical match using the InChIKey FIUDDEQHPBHZBI-XPLIUGCLSA-N
Search UniChem for chemicals with the same backbone FIUDDEQHPBHZBI
Comments
Novartis optmised BACE1 inhibitor (11d) with potent cellular activity (IC50 10 nM) and a PDB structure. A single oral dose of 60 μmol/kg effected significant reduction in brain Aβ in APP51/16 transgenic mice [1].