[125I]AB-MECA   Click here for help

GtoPdb Ligand ID: 436

Synonyms: [125I]-AB-MECA | [125I]5-[6-[(4-aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-oxolane-2-carboxamide | [125I]N(6)-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide
 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 5
Rotatable bonds 6
Topological polar surface area 160.44
Molecular weight 525.06
XLogP 1.38
No. Lipinski's rules broken 0
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Canonical SMILES CNC(=O)C1OC(C(C1O)O)n1cnc2c1ncnc2NCc1ccc(c(c1)I)N
Isomeric SMILES CNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(c(c1)[125I])N
InChI InChI=1S/C18H20IN7O4/c1-21-17(29)14-12(27)13(28)18(30-14)26-7-25-11-15(23-6-24-16(11)26)22-5-8-2-3-10(20)9(19)4-8/h2-4,6-7,12-14,18,27-28H,5,20H2,1H3,(H,21,29)(H,22,23,24)/t12-,13+,14-,18+/m0/s1/i19-2
1. Olah ME, Jacobson KA, Stiles GL. (1994)
Role of the second extracellular loop of adenosine receptors in agonist and antagonist binding. Analysis of chimeric A1/A3 adenosine receptors.
J Biol Chem, 269 (40): 24692-8. [PMID:7929142]
2. Ongini E, Dionisotti S, Gessi S, Irenius E, Fredholm BB. (1999)
Comparison of CGS 15943, ZM 241385 and SCH 58261 as antagonists at human adenosine receptors.
Naunyn Schmiedebergs Arch Pharmacol, 359 (1): 7-10. [PMID:9933143]
3. Varani K, Merighi S, Gessi S, Klotz KN, Leung E, Baraldi PG, Cacciari B, Romagnoli R, Spalluto G, Borea PA. (2000)
[(3)H]MRE 3008F20: a novel antagonist radioligand for the pharmacological and biochemical characterization of human A(3) adenosine receptors.
Mol Pharmacol, 57 (5): 968-75. [PMID:10779381]