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

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]