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
Database Links
ChEMBL Ligand CHEMBL2347208
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)
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