PSB-11   

GtoPdb Ligand ID: 5620

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 67.97
Molecular weight 295.14
XLogP 4.02
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCC1Cn2c(=N1)c1[nH]c(nc1n(c2=O)C)c1ccccc1
Isomeric SMILES CC[C@@H]1Cn2c(=N1)c1[nH]c(nc1n(c2=O)C)c1ccccc1
InChI InChI=1S/C16H17N5O/c1-3-11-9-21-15(17-11)12-14(20(2)16(21)22)19-13(18-12)10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H,18,19)/t11-/m1/s1
InChI Key RGDHRCXUMURWBJ-LLVKDONJSA-N
References
1. Müller CE, Diekmann M, Thorand M, Ozola V. (2002)
[(3)H]8-Ethyl-4-methyl-2-phenyl-(8R)-4,5,7,8-tetrahydro-1H-imidazo[2,1-i]-purin-5-one ([(3)H]PSB-11), a novel high-affinity antagonist radioligand for human A(3) adenosine receptors.
Bioorg. Med. Chem. Lett., 12 (3): 501-3. [PMID:11814828]
2. Müller CE, Thorand M, Qurishi R, Diekmann M, Jacobson KA, Padgett WL, Daly JW. (2002)
Imidazo[2,1-i]purin-5-ones and related tricyclic water-soluble purine derivatives: potent A(2A)- and A(3)-adenosine receptor antagonists.
J. Med. Chem., 45 (16): 3440-50. [PMID:12139454]
3. Ozola V, Thorand M, Diekmann M, Qurishi R, Schumacher B, Jacobson KA, Müller CE. (2003)
2-Phenylimidazo[2,1-i]purin-5-ones: structure-activity relationships and characterization of potent and selective inverse agonists at Human A3 adenosine receptors.
Bioorg. Med. Chem., 11 (3): 347-56. [PMID:12517430]