PSB-10   Click here for help

GtoPdb Ligand ID: 5619

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 67.97
Molecular weight 397.03
XLogP 5.88
No. Lipinski's rules broken 1
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Canonical SMILES CCC1N=c2n(C1)c(=O)n(c1c2[nH]c(n1)c1cc(Cl)cc(c1Cl)Cl)C
Isomeric SMILES CC[C@H]1N=c2n(C1)c(=O)n(c1c2[nH]c(n1)c1cc(Cl)cc(c1Cl)Cl)C
InChI InChI=1S/C16H14Cl3N5O/c1-3-8-6-24-15(20-8)12-14(23(2)16(24)25)22-13(21-12)9-4-7(17)5-10(18)11(9)19/h4-5,8H,3,6H2,1-2H3,(H,21,22)/t8-/m1/s1
1. 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]
2. 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]