DU172   

GtoPdb Ligand ID: 9530

Compound class: Synthetic organic
Comment: Selective covalent A1 receptor antagonist.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 144.3
Molecular weight 519.2
XLogP 4.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(=O)(=O)F)c2c(c1=O)nc([nH]2)C1CCCCC1
Isomeric SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(=O)(=O)F)c2c(c1=O)nc([nH]2)C1CCCCC1
InChI InChI=1S/C24H30FN5O5S/c1-2-14-30-23(32)19-21(28-20(27-19)16-7-4-3-5-8-16)29(24(30)33)15-6-13-26-22(31)17-9-11-18(12-10-17)36(25,34)35/h9-12,16H,2-8,13-15H2,1H3,(H,26,31)(H,27,28)
InChI Key KAJVJPLKXGLLDA-UHFFFAOYSA-N
References
1. Glukhova A, Thal DM, Nguyen AT, Vecchio EA, Jörg M, Scammells PJ, May LT, Sexton PM, Christopoulos A. (2017)
Structure of the Adenosine A1 Receptor Reveals the Basis for Subtype Selectivity.
Cell, 168 (5): 867-877.e13. [PMID:28235198]