PSB1115   Click here for help

GtoPdb Ligand ID: 3286

Synonyms: compound 17 [PMID: 11906291] | PSB 1115 | PSB-1115
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: PSB1115 is a selective, water-soluble adenosine A2B receptor antagonist [1], suitable for use as a research tool compound.
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2D Structure
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Physico-chemical Properties
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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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(2,6-dioxo-1-propyl-1,2,3,6-tetrahydropurin-8-yl)benzene-1-sulfonic acid
Synonyms Click here for help
compound 17 [PMID: 11906291] | PSB 1115 | PSB-1115
Database Links Click here for help
Specialist databases
GPCRdb Ligand PSB1115
Other databases
CAS Registry No. 152529-79-8 (source: Scifinder)
ChEMBL Ligand CHEMBL8565
GtoPdb PubChem SID 178100327
PubChem CID 5311479
Search Google for chemical match using the InChIKey UYDRRQPGDSIMNU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone UYDRRQPGDSIMNU
UniChem Compound Search for chemical match using the InChIKey UYDRRQPGDSIMNU-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey UYDRRQPGDSIMNU-UHFFFAOYSA-N

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PSB 1115 (links to external site)
Cat. No. 2009