ELND006   Click here for help

GtoPdb Ligand ID: 7337

Compound class: Synthetic organic
Comment: ELND006 is a novel γ-secretase inhibitor by Elan Corporation that was in the clinic as a potential treatment for Alzheimer's disease (AD). The clinical trial was halted in October 2010 due to liver side effects that are thought to be unrelated to the mechanism of action [1]
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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 4
Topological polar surface area 74.44
Molecular weight 455.07
XLogP 5.97
No. Lipinski's rules broken 1
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Canonical SMILES Fc1cc2c3[nH]ncc3C(N(c2cc1F)S(=O)(=O)c1ccc(cc1)C(F)(F)F)C1CC1
Isomeric SMILES Fc1cc2c3[nH]ncc3[C@H](N(c2cc1F)S(=O)(=O)c1ccc(cc1)C(F)(F)F)C1CC1
InChI InChI=1S/C20H14F5N3O2S/c21-15-7-13-17(8-16(15)22)28(19(10-1-2-10)14-9-26-27-18(13)14)31(29,30)12-5-3-11(4-6-12)20(23,24)25/h3-10,19H,1-2H2,(H,26,27)/t19-/m1/s1
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Molecular structure representations generated using Open Babel