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
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
A2A receptor Rn Antagonist Antagonist 7.3 pKi - 2
pKi 7.3 (Ki 5.4x10-8 M) [2]
A2B receptor Rn Antagonist Antagonist 5.1 pKi - 1
pKi 5.1 (Ki 8.2x10-6 M) [1]
A3 receptor Rn Antagonist Antagonist <5.0 pKi - 3
pKi <5.0 (Ki >1x10-5 M) [3]
A1 receptor Rn Antagonist Antagonist 4.6 pKi - 2
pKi 4.6 (Ki 2.8x10-5 M) [2]