E2012   Click here for help

GtoPdb Ligand ID: 7358

Synonyms: E 2012 | E-2012
PDB Ligand
Compound class: Synthetic organic
Comment: E2012 is a gamma -secretase modulator that differentially reduces plasma Aβ40 and Abβ42 levels while sparing notch cleavage in healthy human subjects following single dose oral administration for the treatment of Alzheimer's disease. However, induced cataract following repeated doses in the rat may halt development [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 46.84
Molecular weight 419.2
XLogP 4.67
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(ccc1n1cnc(c1)C)C=C1CCCN(C1=O)C(c1ccc(cc1)F)C
Isomeric SMILES COc1cc(ccc1n1cnc(c1)C)/C=C/1\CCCN(C1=O)[C@H](c1ccc(cc1)F)C
InChI InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
E 2012 | E-2012
Database Links Click here for help
CAS Registry No. 870843-42-8 (source: PubChem)
ChEMBL Ligand CHEMBL1224151
GtoPdb PubChem SID 178103930
PubChem CID 11560787
Search Google for chemical match using the InChIKey PUOAETJYKQITMO-LANLRWRYSA-N
Search Google for chemicals with the same backbone PUOAETJYKQITMO
UniChem Compound Search for chemical match using the InChIKey PUOAETJYKQITMO-LANLRWRYSA-N
UniChem Connectivity Search for chemical match using the InChIKey PUOAETJYKQITMO-LANLRWRYSA-N

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E 2012 (links to external site)
Cat. No. 5550