CP608,039   Click here for help

GtoPdb Ligand ID: 5598

Synonyms: CP-608,039
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 175.47
Molecular weight 528.16
XLogP 2.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNC(=O)C1OC(C(C1N)O)n1cnc2c1ncnc2NCc1cc(Cl)ccc1COc1onc(c1)C
Isomeric SMILES CNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1N)O)n1cnc2c1ncnc2NCc1cc(Cl)ccc1COc1onc(c1)C
InChI InChI=1S/C23H25ClN8O5/c1-11-5-15(37-31-11)35-8-12-3-4-14(24)6-13(12)7-27-20-17-21(29-9-28-20)32(10-30-17)23-18(33)16(25)19(36-23)22(34)26-2/h3-6,9-10,16,18-19,23,33H,7-8,25H2,1-2H3,(H,26,34)(H,27,28,29)/t16-,18+,19-,23+/m0/s1
InChI Key KXDJDMIUJGBFAV-QYUDBREXSA-N
References
1. Jacobson KA, Gao ZG. (2006)
Adenosine receptors as therapeutic targets.
Nat Rev Drug Discov, 5 (3): 247-64. [PMID:16518376]
2. Tracey WR, Magee WP, Oleynek JJ, Hill RJ, Smith AH, Flynn DM, Knight DR. (2003)
Novel N6-substituted adenosine 5'-N-methyluronamides with high selectivity for human adenosine A3 receptors reduce ischemic myocardial injury.
Am. J. Physiol. Heart Circ. Physiol., 285 (6): H2780-7. [PMID:12919933]