PSB-6426

Ligand id: 9033

Name: PSB-6426

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 14
Hydrogen bond donors 5
Rotatable bonds 13
Topological polar surface area 202.64
Molecular weight 540.16
XLogP -0.19
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2S,3S,4R,5R)-N-[2-[4-(diethoxyphosphorylmethyl)anilino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
Synonyms
compound 19a [PMID: 18630897]
Database Links
BindingDB Ligand 50262249
ChEMBL Ligand CHEMBL469212
PubChem CID 24949079
Search Google for chemical match using the InChIKey AEVBPXDFDKBGLT-YOUFYPILSA-N
Search Google for chemicals with the same backbone AEVBPXDFDKBGLT
Search UniChem for chemical match using the InChIKey AEVBPXDFDKBGLT-YOUFYPILSA-N
Search UniChem for chemicals with the same backbone AEVBPXDFDKBGLT
Comments
PSB-6426 is a tool compound which inhibits ectonucleoside triphosphate diphosphohydrolase 2 (ENTPD2, CD39L1) [1]. Structurally it is a uridine derivative, and it was the most potent compound discovered in a series designed to find novel structures with potential cardioprotective action.