oxazine 89

Ligand id: 6944

Name: oxazine 89

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 113.39
Molecular weight 421.12
XLogP 3.64
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Comments
The CF3-substituted 1,3, oxazine 89 was found by Roche to be an orally active BACE1 inhibitor with an excellent PD profile in mice and a long lasting Aβ40/42 reduction in the CSF of rats[1] 13 PDB structures have been submitted and one of the series may enter clinical development
Database Links
ChEMBL Ligand CHEMBL2347208
GtoPdb PubChem SID 178103526
PubChem CID 71305058
RCSB PDB Ligand 1HL
Search Google for chemical match using the InChIKey MELQHVBGGSKVJQ-YJBOKZPZSA-N
Search Google for chemicals with the same backbone MELQHVBGGSKVJQ
Search UniChem for chemical match using the InChIKey MELQHVBGGSKVJQ-YJBOKZPZSA-N
Search UniChem for chemicals with the same backbone MELQHVBGGSKVJQ
SynPHARM 78993 (in complex with beta-secretase 1)