I-ABOPX   Click here for help

GtoPdb Ligand ID: 446

Synonyms: BW-A522
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 3
Rotatable bonds 8
Topological polar surface area 145.23
Molecular weight 575.07
XLogP 5.34
No. Lipinski's rules broken 1
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Canonical SMILES CCCn1c(=O)c2[nH]c(nc2n(c1=O)Cc1ccc(c(c1)I)N)c1ccc(cc1)OCC(=O)O
Isomeric SMILES CCCn1c(=O)c2[nH]c(nc2n(c1=O)Cc1ccc(c(c1)I)N)c1ccc(cc1)OCC(=O)O
InChI InChI=1S/C23H22IN5O5/c1-2-9-28-22(32)19-21(29(23(28)33)11-13-3-8-17(25)16(24)10-13)27-20(26-19)14-4-6-15(7-5-14)34-12-18(30)31/h3-8,10H,2,9,11-12,25H2,1H3,(H,26,27)(H,30,31)
1. Linden J, Thai T, Figler H, Jin X, Robeva AS. (1999)
Characterization of human A(2B) adenosine receptors: radioligand binding, western blotting, and coupling to G(q) in human embryonic kidney 293 cells and HMC-1 mast cells.
Mol Pharmacol, 56 (4): 705-13. [PMID:10496952]
2. Salvatore CA, Jacobson MA, Taylor HE, Linden J, Johnson RG. (1993)
Molecular cloning and characterization of the human A3 adenosine receptor.
Proc Natl Acad Sci USA, 90 (21): 10365-9. [PMID:8234299]