xanthine amine congener   

GtoPdb Ligand ID: 404

Abbreviated name: XAC
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 137.03
Molecular weight 428.22
XLogP 3.37
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)NCCN
Isomeric SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)NCCN
InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
InChI Key FIQGIOAELHTLHM-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A2B receptor Hs Antagonist Antagonist 7.9 pA2 - 1
pA2 7.9 [1]
A1 receptor Hs Antagonist Antagonist 7.5 pKd - 4
pKd 7.5 [4]
A2A receptor Hs Antagonist Antagonist 8.4 – 9.0 pKi - 3,8
pKi 8.4 – 9.0 [3,8]
A2B receptor Hs Antagonist Antagonist 6.9 – 8.8 pKi - 2,5-6,8-9,12
pKi 6.9 – 8.8 [2,5-6,8-9,12]
A3 receptor Rn Antagonist Antagonist 7.7 pKi - 10
pKi 7.7 [10]
A1 receptor Hs Antagonist Antagonist 7.6 pKi - 7
pKi 7.6 [7]
A3 receptor Hs Antagonist Antagonist 7.0 – 7.4 pKi - 8,11,13
pKi 7.0 – 7.4 [8,11,13]