CSC   

GtoPdb Ligand ID: 5609

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 61.82
Molecular weight 330.09
XLogP 4.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Clc1cccc(c1)C=Cc1nc2c(n1C)c(=O)n(c(=O)n2C)C
Isomeric SMILES Clc1cccc(c1)/C=C/c1nc2c(n1C)c(=O)n(c(=O)n2C)C
InChI InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
InChI Key WBWFIUAVMCNYPG-BQYQJAHWSA-N
References
1. Daly JW, Jacobson KA. (1995)
Adenosine receptors: selective agonists and antagonists.  In  Adenosine and adenine nucleotides: from molecular biology to integrative physiology.
Edited by Belardinelli L, Pelleg A (Kluwer Academic Publishers) 157-166. [ISBN:0792331907]
2. Jacobson KA, Gallo-Rodriguez C, Melman N, Fischer B, Maillard M, van Bergen A, van Galen PJ, Karton Y. (1993)
Structure-activity relationships of 8-styrylxanthines as A2-selective adenosine antagonists.
J. Med. Chem., 36 (10): 1333-42. [PMID:8496902]
3. van Galen PJ, van Bergen AH, Gallo-Rodriguez C, Melman N, Olah ME, IJzerman AP, Stiles GL, Jacobson KA. (1994)
A binding site model and structure-activity relationships for the rat A3 adenosine receptor.
Mol. Pharmacol., 45 (6): 1101-11. [PMID:8022403]