MRS1754   Click here for help

GtoPdb Ligand ID: 449

Synonyms: MRS-1754
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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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
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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)
1. Auchampach JA, Kreckler LM, Wan TC, Maas JE, van der Hoeven D, Gizewski E, Narayanan J, Maas GE. (2009)
Characterization of the A2B adenosine receptor from mouse, rabbit, and dog.
J Pharmacol Exp Ther, 329 (1): 2-13. [PMID:19141710]
2. Fozard JR, Baur F, Wolber C. (2003)
Antagonist pharmacology of adenosine A2B receptors from rat, guinea pig and dog.
Eur J Pharmacol, 475 (1-3): 79-84. [PMID:12954362]
3. Ji X, Kim YC, Ahern DG, Linden J, Jacobson KA. (2001)
[3H]MRS 1754, a selective antagonist radioligand for A(2B) adenosine receptors.
Biochem Pharmacol, 61 (6): 657-63. [PMID:11266650]
4. Kim YC, Ji X, Melman N, Linden J, Jacobson KA. (2000)
Anilide derivatives of an 8-phenylxanthine carboxylic congener are highly potent and selective antagonists at human A(2B) adenosine receptors.
J Med Chem, 43 (6): 1165-72. [PMID:10737749]