LY2886721   Click here for help

GtoPdb Ligand ID: 6475

Synonyms: LY 2886721 | LY-2886721
PDB Ligand
Compound class: Synthetic organic
Comment: BACE1 inhibitor for Alzheimer's disease
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 114.9
Molecular weight 390.1
XLogP 1.59
No. Lipinski's rules broken 0
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Canonical SMILES Fc1ccc(nc1)C(=O)Nc1ccc(c(c1)C12COCC2CSC(=N1)N)F
Isomeric SMILES Fc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@@]12COC[C@H]2CSC(=N1)N)F
InChI InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
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 7.7 pIC50 - 1
pIC50 7.7 (IC50 2.03x10-8 M) [1]