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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
LY 2811376 | LY-2811376
Database Links Click here for help
CAS Registry No. 1194044-20-6 (source: PubChem)
ChEMBL Ligand CHEMBL2333941
GtoPdb PubChem SID 178103518
PubChem CID 44251605
RCSB PDB Ligand 4B2
Search Google for chemical match using the InChIKey MJQMRGWYPNIERM-HNNXBMFYSA-N
Search Google for chemicals with the same backbone MJQMRGWYPNIERM
SynPHARM 78985 (in complex with beta-secretase 1)
UniChem Compound Search for chemical match using the InChIKey MJQMRGWYPNIERM-HNNXBMFYSA-N
UniChem Connectivity Search for chemical match using the InChIKey MJQMRGWYPNIERM-HNNXBMFYSA-N