LAS38096   

GtoPdb Ligand ID: 5617

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 89.62
Molecular weight 316.11
XLogP 0.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES n1ccc(nc1)c1cnc(nc1c1ccco1)Nc1cccnc1
Isomeric SMILES n1ccc(nc1)c1cnc(nc1c1ccco1)Nc1cccnc1
InChI InChI=1S/C17H12N6O/c1-3-12(9-18-6-1)22-17-20-10-13(14-5-7-19-11-21-14)16(23-17)15-4-2-8-24-15/h1-11H,(H,20,22,23)
InChI Key YRPIMMMBNUUYLG-UHFFFAOYSA-N
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
A2B receptor Hs Antagonist Antagonist 7.8 pKi - 1-2
pKi 7.8 (Ki 1.7x10-8 M) [1-2]
A2A receptor Hs Antagonist Antagonist <6.0 pKi - 1-2
pKi <6.0 (Ki >1x10-6 M) [1-2]
A3 receptor Hs Antagonist Antagonist 6.0 pKi - 1-2
pKi 6.0 (Ki 1.043x10-6 M) [1-2]
A1 receptor Hs Antagonist Antagonist 5.6 pKi - 1-2
pKi 5.6 (Ki 2.821x10-6 M) [1-2]