PSB1115   

GtoPdb Ligand ID: 3286

Synonyms: compound 17 [PMID: 11906291] | PSB 1115 | PSB-1115
Compound class: Synthetic organic
Comment: PSB1115 is a selective, water-soluble adenosine A2B receptor antagonist [1], suitable for use as a research tool compound.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 146.29
Molecular weight 350.07
XLogP 1.81
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCn1c(=O)[nH]c2c(c1=O)nc([nH]2)c1ccc(cc1)S(=O)(=O)O
Isomeric SMILES CCCn1c(=O)[nH]c2c(c1=O)nc([nH]2)c1ccc(cc1)S(=O)(=O)O
InChI InChI=1S/C14H14N4O5S/c1-2-7-18-13(19)10-12(17-14(18)20)16-11(15-10)8-3-5-9(6-4-8)24(21,22)23/h3-6H,2,7H2,1H3,(H,15,16)(H,17,20)(H,21,22,23)
InChI Key UYDRRQPGDSIMNU-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A2B receptor Hs Antagonist Antagonist 7.3 pKi - 1
pKi 7.3 (Ki 5.34x10-8 M) [1]
A1 receptor Rn Antagonist Antagonist 5.7 pKi - 2
pKi 5.7 (Ki 2.2x10-6 M) [2]
A1 receptor Hs Antagonist Antagonist <5.0 pKi - 1
pKi <5.0 (Ki >1x10-5 M) [1]
A3 receptor Hs Antagonist Antagonist <5.0 pKi - 1
pKi <5.0 (Ki >1x10-5 M) [1]
A2A receptor Rn Antagonist Antagonist 4.6 pKi - 2
pKi 4.6 (Ki 2.4x10-5 M) [2]