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- ChemComp-CX5: piperidin-1-yl(quinoxalin-6-yl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: CX5
NameName: piperidin-1-yl(quinoxalin-6-yl)methanone
WikipediaWikipedia - CX-516: CX-516 is an ampakine and nootropic that acts as an AMPA receptor positive allosteric modulator and had been undergoing development by a collaboration between Cortex, Shire, and Servier. It was studied as a potential treatment for Alzheimer's disease under the brand name Ampalex, and was also being examined as a treatment for ADHD.

CX-516 was the first ampakine compound developed by Cortex and while it showed good in vitro activity and positive results in animal tests, the human trials proved disappointing due mainly to low potency and short half-life...

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Chemical information

Composition
Formula: C14H15N3O / Number of atoms: 33 / Formula weight: 241.288 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: CX5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IY5
History
Create componentFeb 1, 2013
Initial releaseOct 9, 2013
External linksUniChem / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(c2cc1nccnc1cc2)N3CCCCC3
CACTVS 3.370O=C(N1CCCCC1)c2ccc3nccnc3c2
OpenEye OEToolkits 1.7.6c1cc2c(cc1C(=O)N3CCCCC3)nccn2

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SMILES CANONICAL

CACTVS 3.370O=C(N1CCCCC1)c2ccc3nccnc3c2
OpenEye OEToolkits 1.7.6c1cc2c(cc1C(=O)N3CCCCC3)nccn2

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InChI

InChI 1.03InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2

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InChIKey

InChI 1.03ANDGGVOPIJEHOF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01piperidin-1-yl(quinoxalin-6-yl)methanone
OpenEye OEToolkits 1.7.6piperidin-1-yl(quinoxalin-6-yl)methanone

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PDB entries

Showing all 1 items

PDB-4iy5:
Crystal structure of the glua2 ligand-binding domain (S1S2J-L483Y-N754S) in complex with glutamate and CX516 at 2.0 A resolution

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