compound 2 [PMID: 22911925]

Ligand id: 6950

Name: compound 2 [PMID: 22911925]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 133.84
Molecular weight 592.31
XLogP 6.41
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2R)-N-[(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridine]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide
Synonyms
compound 37 [PMID: 22468684] [1]
Database Links
ChEMBL Ligand CHEMBL2181911
GtoPdb PubChem SID 178103532
PubChem CID 60202321
RCSB PDB Ligand 0K9
Search Google for chemical match using the InChIKey IUSARDYWEPUTPN-OZBXUNDUSA-N
Search Google for chemicals with the same backbone IUSARDYWEPUTPN
Search UniChem for chemical match using the InChIKey IUSARDYWEPUTPN-OZBXUNDUSA-N
Search UniChem for chemicals with the same backbone IUSARDYWEPUTPN
SynPHARM 79000 (in complex with beta-secretase 1)
Comments
A hydroxyethylamine-based inhibitor of BACE1 from Amgen capable of lowering Aβ levels in the brains of rats after oral administration [2]. Also has a PDB structure [1].