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
Classification
Compound class Synthetic organic
IUPAC Name
4-(2,6-dioxo-1-propyl-1,2,3,6-tetrahydropurin-8-yl)benzene-1-sulfonic acid
Synonyms
compound 17 [PMID: 11906291] | PSB 1115 | PSB-1115
Database Links
CAS Registry No. 152529-79-8 (source: Scifinder)
ChEMBL Ligand CHEMBL8565
GtoPdb PubChem SID 178100327
PubChem CID 5311479
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Tocris
PSB 1115
Cat. No. 2009