MRS1754

Ligand id: 449

Name: MRS1754

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 134.8
Molecular weight 486.2
XLogP 5.44
No. Lipinski's rules broken 1

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 8.8 pKi - 3-4
pKi 8.8 (Ki 1.58x10-9 M) [3-4]
A2B receptor Mm Antagonist Antagonist 8.5 pKi - 1
pKi 8.5 (Ki 3.39x10-9 M) [1]
A2B receptor Rn Antagonist Antagonist 7.8 – 7.9 pKi - 2,4
pKi 7.8 – 7.9 (Ki 1.66x10-8 – 1.28x10-8 M) [2,4]
A1 receptor Rn Antagonist Antagonist 7.8 pKi - 4
pKi 7.8 (Ki 1.68x10-8 M) [4]
A1 receptor Hs Antagonist Antagonist 6.4 pKi - 4
pKi 6.4 (Ki 4.03x10-7 M) [4]
A2A receptor Hs Antagonist Antagonist 6.3 pKi - 4
pKi 6.3 (Ki 5.03x10-7 M) [4]
A3 receptor Hs Antagonist Antagonist 6.2 pKi - 4
pKi 6.2 (Ki 5.7x10-7 M) [4]
A2A receptor Rn Antagonist Antagonist 6.2 pKi - 4
pKi 6.2 (Ki 6.12x10-7 M) [4]