avagacestat   Click here for help

GtoPdb Ligand ID: 6489

Synonyms: BMS-708163
PDB Ligand
Compound class: Synthetic organic
Comment: Avagacestat is an oral gamma-secretase inhibitor designed for the selective inhibition of A-beta generation relative to Notch substrates in the treatment of Alzheimer's Disease but Phase 2 data did not support advancement to Phase 3
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 127.77
Molecular weight 520.06
XLogP 4.63
No. Lipinski's rules broken 0
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Canonical SMILES NC(=O)C(N(S(=O)(=O)c1ccc(cc1)Cl)Cc1ccc(cc1F)c1nocn1)CCC(F)(F)F
Isomeric SMILES NC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)Cl)Cc1ccc(cc1F)c1nocn1)CCC(F)(F)F
InChI InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1
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Molecular structure representations generated using Open Babel