XAP044   Click here for help

GtoPdb Ligand ID: 8545

Synonyms: 7-hydroxy-3-(4-iodophenoxy)-4H-chromen-4-one
Compound class: Synthetic organic
Comment: XAP044 exerts antagonist-like activity at the mGlu5 receptor, binding to a novel site within the extracellular Venus flytrap domain compared with known selective ligands [1], making this compound a negative allosteric modulator (NAM).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 59.67
Molecular weight 379.95
XLogP 4.48
No. Lipinski's rules broken 0
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Canonical SMILES Ic1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)O
Isomeric SMILES Ic1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)O
InChI InChI=1S/C15H9IO4/c16-9-1-4-11(5-2-9)20-14-8-19-13-7-10(17)3-6-12(13)15(14)18/h1-8,17H
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Compound class Synthetic organic
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Specialist databases
GPCRdb Ligand XAP044
Other databases
GtoPdb PubChem SID 252166746
PubChem CID 5428913
Search Google for chemical match using the InChIKey XXZKJJYWINSUMJ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XXZKJJYWINSUMJ
UniChem Compound Search for chemical match using the InChIKey XXZKJJYWINSUMJ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey XXZKJJYWINSUMJ-UHFFFAOYSA-N

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XAP 044 (links to external site)
Cat. No. 5248