example 41 [WO2012028563]   Click here for help

GtoPdb Ligand ID: 7855

Compound class: Synthetic organic
Comment: This compound is a potent BACE2 inhibitor and is example 41 from patent WO2012028563 [1], which includes IC50s for 75 BACE2 inhibitor compounds. See also BACE2 patent review [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 17
Topological polar surface area 177.79
Molecular weight 759.24
XLogP 5.58
No. Lipinski's rules broken 2
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Canonical SMILES Cc1csc(n1)C1CCCN1C(=O)c1cc(cc(c1)N(S(=O)(=O)C)C)C(=O)NC(C(CNCc1cccc(c1)OC(F)(F)F)O)Cc1ccccc1
Isomeric SMILES Cc1csc(n1)[C@H]1CCCN1C(=O)c1cc(cc(c1)N(S(=O)(=O)C)C)C(=O)N[C@H]([C@@H](CNCc1cccc(c1)OC(F)(F)F)O)Cc1ccccc1
InChI InChI=1S/C36H40F3N5O6S2/c1-23-22-51-34(41-23)31-13-8-14-44(31)35(47)27-17-26(18-28(19-27)43(2)52(3,48)49)33(46)42-30(16-24-9-5-4-6-10-24)32(45)21-40-20-25-11-7-12-29(15-25)50-36(37,38)39/h4-7,9-12,15,17-19,22,30-32,40,45H,8,13-14,16,20-21H2,1-3H3,(H,42,46)/t30-,31+,32+/m0/s1
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
beta-secretase 2 Primary target of this compound Hs Inhibitor Inhibition 10.0 pIC50 - 1
pIC50 10.0 (IC50 1x10-10 M) [1]