xanthine amine congener

Ligand id: 404

Name: xanthine amine congener

Abbreviated name: XAC

Structure and Physico-chemical Properties

2D Structure
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Calculated 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

Molecular properties generated using the CDK

View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

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]