JTE-052

Ligand id: 9619

Name: JTE-052

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 88.91
Molecular weight 310.15
XLogP 0.09
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Synonyms
delgocitinib (proposed INN)
Database Links
PubChem CID 50914062
Search Google for chemical match using the InChIKey LOWWYYZBZNSPDT-ZBEGNZNMSA-N
Search Google for chemicals with the same backbone LOWWYYZBZNSPDT
Search UniChem for chemical match using the InChIKey LOWWYYZBZNSPDT-ZBEGNZNMSA-N
Search UniChem for chemicals with the same backbone LOWWYYZBZNSPDT
Comments
JTE-052 is an ATP-competitive Janus kinase (JAK) inhibitor in development for anti-inflammatory potential [2]. The article describing the pharmacology of JTE-052 [2] fails to provide a chemical structure and refers instead to patent listings. Based on the developer's pipeline and patent claims, and on the structure submitted to the WHO for the predicted proposed INN, JTE-052 is likely to be compound 6 as claimed in patent US20140187534 [1]. Compound 6 is the most potent (lowest IC50) optically active stereoisomer with the correct structure in the patent, although stereochemistry has not rendered unambiguously in the patent extraction, and an IUPAC name is not provided. We will update this record if necessary when the structure is formally disclosed.