PSB36   

GtoPdb Ligand ID: 3285

Synonyms: PSB-36
Compound class: Synthetic organic
2D Structure
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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
SMILES / InChI / InChIKey
Canonical SMILES OCCCn1c2[nH]c(nc2c(=O)n(c1=O)CCCC)C12CC3CC2CC(C1)C3
Isomeric SMILES OCCCn1c2[nH]c(nc2c(=O)n(c1=O)CCCC)C12CC3CC2CC(C1)C3
InChI InChI=1S/C21H30N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h13-15,26H,2-12H2,1H3,(H,22,23)
InChI Key CIBIXJYFYPFMTN-UHFFFAOYSA-N
References
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]