compound 5b [PMID: 29457898]

Ligand id: 9835

Name: compound 5b [PMID: 29457898]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 15
Topological polar surface area 92.9
Molecular weight 533.24
XLogP 7.72
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
Benzyl ((((E)-4-((tert-Butyldimethylsilyl)oxy)-3-methylbut-2-en-1-yl)oxy)(phenoxy)phosphoryl)-L-alaninate
Comments
Vβ9/Vδ2 T-cells have been shown to be activated by small molecule phosphoantigens (PAgs). The aryloxy triester phosphoramidate prodrug ProPAgen 5b is a potent and specific activator of these cells as a potential immunotherapeutic agent [1]. The molecular mechanism of action is unkown but evidence supports PAgs binding the intracellular B30.2 domain of butyrophilin 3A1.
Database Links
GtoPdb PubChem SID 363894129
Search Google for chemical match using the InChIKey OAOYKSGPQULCDH-WHZCJLAPSA-N
Search Google for chemicals with the same backbone OAOYKSGPQULCDH
Search UniChem for chemical match using the InChIKey OAOYKSGPQULCDH-WHZCJLAPSA-N
Search UniChem for chemicals with the same backbone OAOYKSGPQULCDH