RO5508887

Ligand id: 9821

Name: RO5508887

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 113.39
Molecular weight 389.11
XLogP 2.34
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
Synonyms
RG7129
Comments
Roche progressed RG7129/RO5508887 into clinical trials in 2011 as a potent aminooxazoline inhibitor against BACE1 but not selective over BACE2. In October 2013, development ceased without explanation. The most recent peer reviewed paper, is a mouse study in combination with anti-Aβ antibody gantenerumab [3]. A patent has published with an SAR set of 84 IC50 values [1], and there are also a total of 14 PDB structures from this series published, including RO5508887 [2].
Database Links
ChEMBL Ligand CHEMBL2347215
GtoPdb PubChem SID 354702292
PubChem CID 53241828
RCSB PDB Ligand 6Z0
Search Google for chemical match using the InChIKey DVMUZHLUMHPCGZ-QGZVFWFLSA-N
Search Google for chemicals with the same backbone DVMUZHLUMHPCGZ
Search UniChem for chemical match using the InChIKey DVMUZHLUMHPCGZ-QGZVFWFLSA-N
Search UniChem for chemicals with the same backbone DVMUZHLUMHPCGZ
SynPHARM 84891 (in complex with beta-secretase 1)