compound 4g [PMID: 22220592]

Ligand id: 9236

Name: compound 4g [PMID: 22220592]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 77.58
Molecular weight 277.13
XLogP 4.4
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

Bioactivity Comments
In addition to the Ki, a Kd of 1.26 nM was recorded with Surface Plasmon Resonance. Overall, the derivatives had A3 receptor antagonist affinity of >10μM and generally 10-fold selectivity over A2B [2].
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
A2A receptor Hs Agonist Agonist 8.1 pKi - 2
pKi 8.1 (Ki 7.76x10-9 M) [2]