PSB-0963

Ligand id: 9023

Name: PSB-0963

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 137.77
Molecular weight 493.09
XLogP 7.78
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
1-amino-4-(anthracen-2-ylamino)-9,10-dioxoanthracene-2-sulfonate
Database Links
BindingDB Ligand 50307836
ChEMBL Ligand CHEMBL608559
PubChem CID 91934096
Search Google for chemical match using the InChIKey JXFRJOYKTCEJDG-UHFFFAOYSA-M
Search Google for chemicals with the same backbone JXFRJOYKTCEJDG
Search UniChem for chemical match using the InChIKey JXFRJOYKTCEJDG-UHFFFAOYSA-M
Search UniChem for chemicals with the same backbone JXFRJOYKTCEJDG
Comments
PSB-0963 is a research compound which primarily inhibits ecto-5'-nucleotidase (NTE5, CD73), but also inhibits ectonucleoside triphosphate diphosphohydrolase 1 (ENTPD1; CD39) [1]. It is compound 52 in [1].
The sodium salt is used experimentally.