MRE 2029F20

Ligand id: 390

Name: MRE 2029F20

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 147.29
Molecular weight 509.2
XLogP 4.12
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A2B receptor Hs Antagonist Antagonist 8.3 – 8.5 pKi - 1-2
pKi 8.3 – 8.5 [1-2]
A1 receptor Hs Antagonist Antagonist 6.7 pKi - 1-2
pKi 6.7 [1-2]
A2A receptor Hs Antagonist Antagonist <6.0 pKi - 1
pKi <6.0 (Ki >1x10-6 M) [1]
A3 receptor Hs Antagonist Antagonist <6.0 pKi - 1
pKi <6.0 (Ki >1x10-6 M) [1]