MRS5151   

GtoPdb Ligand ID: 5622

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 5
Rotatable bonds 9
Topological polar surface area 162.49
Molecular weight 538.17
XLogP 2.71
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CNC(=O)C12CC2C(C(C1O)O)n1cnc2c1ncnc2NCc1cccc(c1C#CCCCC(=O)O)Cl
Isomeric SMILES CNC(=O)[C@]12C[C@@H]2[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1cccc(c1C#CCCCC(=O)O)Cl
InChI InChI=1S/C26H27ClN6O5/c1-28-25(38)26-10-16(26)20(21(36)22(26)37)33-13-32-19-23(30-12-31-24(19)33)29-11-14-6-5-8-17(27)15(14)7-3-2-4-9-18(34)35/h5-6,8,12-13,16,20-22,36-37H,2,4,9-11H2,1H3,(H,28,38)(H,34,35)(H,29,30,31)/t16-,20-,21+,22+,26+/m1/s1
InChI Key CYQQUPOETXXUCK-CSTWGOEFSA-N
References
1. Melman A, Gao ZG, Kumar D, Wan TC, Gizewski E, Auchampach JA, Jacobson KA. (2008)
Design of (N)-methanocarba adenosine 5'-uronamides as species-independent A3 receptor-selective agonists.
Bioorg. Med. Chem. Lett., 18 (9): 2813-9. [PMID:18424135]