tozadenant   Click here for help

GtoPdb Ligand ID: 5611

Synonyms: SYN-115 | SYN115
PDB Ligand
Compound class: Synthetic organic
Comment: An investigational orally available and selective adenosine A2A receptor antagonist.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 115.4
Molecular weight 406.17
XLogP 1.06
No. Lipinski's rules broken 0
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Canonical SMILES COc1ccc(c2c1nc(s2)NC(=O)N1CCC(CC1)(C)O)N1CCOCC1
Isomeric SMILES COc1ccc(c2c1nc(s2)NC(=O)N1CCC(CC1)(C)O)N1CCOCC1
InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A2A receptor Primary target of this compound Hs Antagonist Antagonist 8.3 pKi - 1
pKi 8.3 (Ki 5x10-9 M) [1]