BAY 60-6583   

GtoPdb Ligand ID: 3289

Synonyms: BAY-60-6583 | BAY60-6583
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 164.11
Molecular weight 379.11
XLogP 1.94
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES N#Cc1c(N)nc(c(c1c1ccc(cc1)OCC1CC1)C#N)SCC(=O)N
Isomeric SMILES N#Cc1c(N)nc(c(c1c1ccc(cc1)OCC1CC1)C#N)SCC(=O)N
InChI InChI=1S/C19H17N5O2S/c20-7-14-17(12-3-5-13(6-4-12)26-9-11-1-2-11)15(8-21)19(24-18(14)23)27-10-16(22)25/h3-6,11H,1-2,9-10H2,(H2,22,25)(H2,23,24)
InChI Key ZTYHZMAZUWOXNC-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 Agonist Agonist 8.0 – 8.5 pKi - 1
pKi 8.0 – 8.5 (Ki 1x10-8 – 3x10-9 M) [1]
A2B receptor Mm Agonist Agonist 6.5 pKi - 2
pKi 6.5 (Ki 3.3x10-7 M) [2]
A1 receptor Hs Agonist Agonist <5.0 pKi - 2
pKi <5.0 (Ki >1x10-5 M) [2]
A2A receptor Hs Agonist Agonist <5.0 pKi - 2
pKi <5.0 (Ki >1x10-5 M) [2]
A3 receptor Hs Agonist Agonist <5.0 pKi - 2
pKi <5.0 (Ki >1x10-5 M) [2]