PF-06751979   Click here for help

GtoPdb Ligand ID: 9943

Synonyms: compound 64 [PMID: 29613789] | PF06751979
Compound class: Synthetic organic
Comment: This recent (April 2018) Pfizer BACE1 inhibitor for Alzheimer's disease showed brain penetration, potent in vivo efficacy and broad selectivity over related aspartyl proteases including BACE2 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 168.34
Molecular weight 559.12
XLogP 3.19
No. Lipinski's rules broken 0
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Canonical SMILES FC(Oc1ccc(nc1)C(=O)Nc1csc(n1)C12COC(CC2CSC(=N1)NC(=O)c1ccccc1)C)F
Isomeric SMILES FC(Oc1ccc(nc1)C(=O)Nc1csc(n1)[C@@]12CO[C@H](C[C@H]2CSC(=N1)NC(=O)c1ccccc1)C)F
InChI InChI=1S/C25H23F2N5O4S2/c1-14-9-16-11-38-24(31-20(33)15-5-3-2-4-6-15)32-25(16,13-35-14)22-30-19(12-37-22)29-21(34)18-8-7-17(10-28-18)36-23(26)27/h2-8,10,12,14,16,23H,9,11,13H2,1H3,(H,29,34)(H,31,32,33)/t14-,16-,25-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 64 [PMID: 29613789] | PF06751979
Database Links Click here for help
GtoPdb PubChem SID 374883831
PubChem CID 118435422
Search Google for chemical match using the InChIKey JQUCWIWWWKZNCS-LESHARBVSA-N
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