example 98 [WO2011020806]   

GtoPdb Ligand ID: 6540

Compound class: Synthetic organic
Comment: BACE2 inhibitor from the patent WO2011020806 [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 89.6
Molecular weight 376.11
XLogP 1.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Clc1cnc(c(c1)C)C(=O)Nc1ccc(c(c1)C1(C)COCC(=N1)N)F
Isomeric SMILES Clc1cnc(c(c1)C)C(=O)Nc1ccc(c(c1)[C@]1(C)COCC(=N1)N)F
InChI InChI=1S/C18H18ClFN4O2/c1-10-5-11(19)7-22-16(10)17(25)23-12-3-4-14(20)13(6-12)18(2)9-26-8-15(21)24-18/h3-7H,8-9H2,1-2H3,(H2,21,24)(H,23,25)/t18-/m0/s1
InChI Key RAFVKOLBEOKYJW-SFHVURJKSA-N
References
1. Andreini M, Banner D, Guba W, Hilpert H, Mauser H, Mayweg AV, Narquizian R, Power E, Rogers-Evans M, Travagli M et al.. (2011)
3-amino-5-phenyl-5,6-dihydro-2h-[1,4]oxazine derivatives.
Patent number: WO2011020806. Assignee: F. Hoffmann-La Roche Ag, Siena Biotech S.P.A. Priority date: 04/12/2014. Publication date: 04/12/2014.
2. Southan C. (2013)
BACE2 as a new diabetes target: a patent review (2010 - 2012).
Expert Opin Ther Pat, 23 (5): 649-63. [PMID:23506624]