elenbecestat   

GtoPdb Ligand ID: 9818

Synonyms: E 2609 | E-2609 | E2609
Compound class: Synthetic organic
Comment: BACE1 inhibitor for Alzheimer's disease jointly developed by Eisai and Biogen Inc. Phase 3 clinical study and FDA granted Fast Track designation. As of Feb 2018 no peer reviewed journal publications but structure identified in the patent [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 127.79
Molecular weight 437.11
XLogP 1.32
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC1OCC2(C1CSC(=N2)N)c1cc(ccc1F)NC(=O)c1cnc(cn1)C(F)F
Isomeric SMILES C[C@H]1OC[C@]2([C@@H]1CSC(=N2)N)c1cc(ccc1F)NC(=O)c1cnc(cn1)C(F)F
InChI InChI=1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t9-,12-,19-/m1/s1
InChI Key AACUJFVOHGRMTR-DPXNYUHVSA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
beta-secretase 1 Hs Inhibitor Inhibition 8.1 pIC50 - 1
pIC50 8.1 (IC50 7x10-9 M) [1]