MRS1754   

GtoPdb Ligand ID: 449

Synonyms: MRS-1754
Compound class: Synthetic organic
2D Structure
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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
SMILES / InChI / InChIKey
Canonical SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)Nc1ccc(cc1)C#N
Isomeric SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)Nc1ccc(cc1)C#N
InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)
InChI Key AJBBEYXFRYFVNM-UHFFFAOYSA-N
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
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]