LY2886721   

GtoPdb Ligand ID: 6475

Synonyms: LY 2886721 | LY-2886721
Compound class: Synthetic organic
Comment: BACE1 inhibitor for Alzheimer's disease
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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
InChI Key NIDRNVHMMDAAIK-YPMLDQLKSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-{3-[(4aS,7aS)-2-amino-4H,4aH,5H,7H,7aH-furo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
Synonyms
LY 2886721 | LY-2886721
Database Links
CAS Registry No. 1262036-50-9 (source: PubChem)
ChEMBL Ligand CHEMBL2396989
GtoPdb PubChem SID 178103089
PubChem CID 49837968
RCSB PDB Ligand 3YS
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SynPHARM 78477 (in complex with beta-secretase 1)