istradefylline

Ligand id: 5608

Name: istradefylline

Structure and Physico-chemical Properties

2D Structure
Click here for structure editor
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 80.28
Molecular weight 384.18
XLogP 4.05
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

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 8.4 – 8.7 pKi - 4-5
pKi 8.4 – 8.7 (Ki 4.46x10-9 – 2.2x10-9 M) [4-5]
A2A receptor Hs Antagonist Antagonist 7.0 – 7.9 pKi - 1,3
pKi 7.0 – 7.9 (Ki 9.12x10-8 – 1.2x10-8 M) [1,3]
A1 receptor Rn Antagonist Antagonist 6.6 pKi - 3
pKi 6.6 (Ki 2.3x10-7 M) [3]
A1 receptor Hs Antagonist Antagonist 6.1 pKi - 3
pKi 6.1 (Ki 8.41x10-7 M) [3]
A3 receptor Hs Antagonist Antagonist 5.3 pKi - 3
pKi 5.3 (Ki 4.47x10-6 M) [3]
A2B receptor Hs Antagonist Antagonist <5.0 pKi - 3
pKi <5.0 (Ki >1x10-5 M) [3]