example 41 [WO2012028563]

Ligand id: 7855

Name: example 41 [WO2012028563]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 17
Topological polar surface area 177.79
Molecular weight 759.24
XLogP 7.56
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
Database Links
GtoPdb PubChem SID 223366185
PubChem CID 56846820
Search Google for chemical match using the InChIKey GUOONOJYWQOJJP-DCMFLLSESA-N
Search Google for chemicals with the same backbone GUOONOJYWQOJJP
Search UniChem for chemical match using the InChIKey GUOONOJYWQOJJP-DCMFLLSESA-N
Search UniChem for chemicals with the same backbone GUOONOJYWQOJJP
Comments
This compound is a potent BACE2 inhibitor and is example 41 from patent WO2012028563 [1], which includes IC50s for 75 BACE2 inhibitor compounds. See also BACE2 patent review [2].