PSB-11   

GtoPdb Ligand ID: 5620

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 67.97
Molecular weight 295.14
XLogP 4.02
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCC1Cn2c(=N1)c1[nH]c(nc1n(c2=O)C)c1ccccc1
Isomeric SMILES CC[C@@H]1Cn2c(=N1)c1[nH]c(nc1n(c2=O)C)c1ccccc1
InChI InChI=1S/C16H17N5O/c1-3-11-9-21-15(17-11)12-14(20(2)16(21)22)19-13(18-12)10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H,18,19)/t11-/m1/s1
InChI Key RGDHRCXUMURWBJ-LLVKDONJSA-N
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
A3 receptor Hs Antagonist Antagonist 8.3 pKd - 1
pKd 8.3 (Kd 4.9x10-9 M) [1]
A3 receptor Hs Antagonist Antagonist 8.6 pKi - 3
pKi 8.6 (Ki 2.34x10-9 M) [3]
A1 receptor Rn Antagonist Antagonist 6.4 pKi - 3
pKi 6.4 (Ki 4.4x10-7 M) [3]
A2A receptor Hs Antagonist Antagonist 5.9 pKi - 3
pKi 5.9 (Ki 1.28x10-6 M) [3]
A1 receptor Hs Antagonist Antagonist 5.8 pKi - 3
pKi 5.8 (Ki 1.64x10-6 M) [3]
A2A receptor Rn Antagonist Antagonist 5.7 pKi - 3
pKi 5.7 (Ki 2.1x10-6 M) [3]
A2B receptor Mm Antagonist Antagonist 5.7 pKi - 2
pKi 5.7 (Ki 2.1x10-6 M) [2]