ST-1535   Click here for help

GtoPdb Ligand ID: 5613

Synonyms: ST 1535 | ST1535
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 99.81
Molecular weight 272.15
XLogP 2.67
No. Lipinski's rules broken 0
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Canonical SMILES CCCCc1nc(N)c2c(n1)n(C)c(n2)n1nccn1
Isomeric SMILES CCCCc1nc(N)c2c(n1)n(C)c(n2)n1nccn1
InChI InChI=1S/C12H16N8/c1-3-4-5-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-6-7-15-20/h6-7H,3-5H2,1-2H3,(H2,13,16,17)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A2A receptor Hs Antagonist Antagonist 8.2 pKi - 1
pKi 8.2 (Ki 6.6x10-9 M) [1]
A1 receptor Hs Antagonist Antagonist 7.1 pKi - 1
pKi 7.1 (Ki 7.18x10-8 M) [1]
A2B receptor Hs Antagonist Antagonist 6.4 pKi - 1
pKi 6.4 (Ki 3.523x10-7 M) [1]
A3 receptor Hs Antagonist Antagonist <6.0 pKi - 1
pKi <6.0 (Ki >1x10-6 M) [1]