LY3202626   Click here for help

GtoPdb Ligand ID: 11557

Synonyms: compound 22 [PMID: 34081466] | LY-3202626
PDB Ligand
Compound class: Synthetic organic
Comment: LY3202626 is a CNS-penetrant beta-secretase 1 (BACE1) inhibitor [2]. It was designed to mitigate ocular and liver toxicity problems that led to termination of previous clinical BACE1 inhibitor development programmes (LY2811376 and LY2886721 respectively).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 156.81
Molecular weight 498.14
XLogP 1.74
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1c[n]c(c[n]1)C(=O)Nc1ccc(c(c1)[C@]12N=C(N)SC[C@@H]2CN(C1)c1[n]cc(c[n]1)F)F
Isomeric SMILES COc1c[n]c(c[n]1)C(=O)Nc1ccc(c(c1)[C@]12N=C(N)SC[C@@H]2CN(C1)c1[n]cc(c[n]1)F)F
InChI InChI=1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8,12H,9-11H2,1H3,(H2,25,31)(H,30,33)/t12-,22-/m0/s1
InChI Key VQSRKMNBWMHJKY-YTEVENLXSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
compound 22 [PMID: 34081466] | LY-3202626
Database Links Click here for help
ChEMBL Ligand CHEMBL4452566
GtoPdb PubChem SID 441604929
PubChem CID 78210254
RCSB PDB Ligand ZR7
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