PSB1115

Ligand id: 3286

Name: PSB1115

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 140.84
Molecular weight 350.07
XLogP 0.38
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

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
PubChem CID 5311479
Search Google for chemical match using the InChIKey UYDRRQPGDSIMNU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone UYDRRQPGDSIMNU
Search UniChem for chemical match using the InChIKey UYDRRQPGDSIMNU-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone UYDRRQPGDSIMNU
Comments
PSB1115 is a selective, water-soluble adenosine A2B receptor antagonist [1], suitable for use as a research tool compound.