Ligand id: 3285

Name: PSB36

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 92.91
Molecular weight 386.23
XLogP 4.74
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Abo-Salem OM, Hayallah AM, Bilkei-Gorzo A, Filipek B, Zimmer A, Müller CE. (2004)
Antinociceptive effects of novel A2B adenosine receptor antagonists.
J. Pharmacol. Exp. Ther., 308 (1): 358-66. [PMID:14563788]
2. Kiesman WF, Zhao J, Conlon PR, Petter RC, Jin X, Smits G, Lutterodt F, Sullivan GW, Linden J. (2006)
Norbornyllactone-substituted xanthines as adenosine A(1) receptor antagonists.
Bioorg. Med. Chem., 14 (11): 3654-61. [PMID:16458010]
3. Weyler S, Fülle F, Diekmann M, Schumacher B, Hinz S, Klotz KN, Müller CE. (2006)
Improving potency, selectivity, and water solubility of adenosine A1 receptor antagonists: xanthines modified at position 3 and related pyrimido[1,2,3-cd]purinediones.
ChemMedChem, 1 (8): 891-902. [PMID:16902942]