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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 223366185
PubChem CID 56846820
Search Google for chemical match using the InChIKey GUOONOJYWQOJJP-DCMFLLSESA-N
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