AZ11657312 (salt free)

Ligand id: 7722

Name: AZ11657312 (salt free)

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 70.67
Molecular weight 437.27
XLogP 4.55
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-(1-adamantyl)-N-[2-methyl-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)phenyl]acetamide
Database Links
ChEMBL Ligand CHEMBL550637
PubChem CID 11193842
Search Google for chemical match using the InChIKey XYNNEMHCLNODBL-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XYNNEMHCLNODBL
Search UniChem for chemical match using the InChIKey XYNNEMHCLNODBL-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone XYNNEMHCLNODBL
Comments
The monohydrochloride is described in the article [2], which provides the IUPAC name, 2-(adamantan-1-yl)-N-[2-methyl-5-(9-oxa-3,7-diazabicyclo[3.3.1]non-3-ylcarbonyl)phenyl]acetamide monohydrochloride, for this compound. We represent the molecule here, without the hydrochloride. AZ11657312 is an antagonist of the purinergic receptor 2X, ligand-gated ion channel 7 (P2X7) which is implicated the molecular mechanisms underlying pain and inflammation, as its activation leads to the release of proinflammatory cytokines such as interleukin (IL)-1, tumor necrosis factor (TNF)-α, and IL-6 [3-4]. AZ11657312 has been investigated as an antiinflammatory treatment for conditions such as COPD, Crohn's disease and osteo- and rheumatoid arthritis.
This compound is now included in AstaZeneca's Open Innovation Pharmacology Toolbox.