LY2811376   Click here for help

GtoPdb Ligand ID: 6936

Synonyms: LY 2811376 | LY-2811376
PDB Ligand
Compound class: Synthetic organic
Comment: LY2811376 is a non-peptidic BACE1 inhibitor for Alzheimer's Disease. Aβ reductions in lumbar CSF were measured after oral dosing in humans but development was halted because of toxicology findings but these may not be related to BACE1 inhibition.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 89.46
Molecular weight 320.09
XLogP 2.37
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC1=NC(CCS1)(C)c1cc(c2cncnc2)c(cc1F)F
Isomeric SMILES NC1=N[C@](CCS1)(C)c1cc(c2cncnc2)c(cc1F)F
InChI InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
InChI Key MJQMRGWYPNIERM-HNNXBMFYSA-N
Bioactivity Comments
LY2811376 demonstrated ∼10-fold selectivity toward BACE1 over BACE2, and 50-fold or greater separation between cathepsin D, pepsin, or renin
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
beta-secretase 1 Primary target of this compound Hs Inhibitor Competitive 6.6 pIC50 - 1
pIC50 6.6 (IC50 2.39x10-7 M) [1]