delgocitinib   Click here for help

GtoPdb Ligand ID: 9619

Synonyms: Corectim® | ent-60 [4] | JTE-052 | JTE052
Approved drug PDB Ligand Immunopharmacology Ligand
delgocitinib is an approved drug (Japan (2020))
Compound class: Synthetic organic
Comment: Delgocitinib (JTE-052) is an ATP-competitive pna-Janus kinase (JAK) inhibitor in development for anti-inflammatory potential [5]. The chemical structure is disclosed in [4]. The pharmacology of JTE-052 was previously reported in [5]. Based on the developer's pipeline and patent claims, and on the structure submitted to the WHO for the INN delgocitinib, JTE-052 is likely to be compound 6 as claimed in patent US20140187534 [3]. 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.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 88.91
Molecular weight 310.15
XLogP 1.25
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CCC(=O)N1CC(C21CCN(C2)c1ncnc2c1cc[nH]2)C
Isomeric SMILES N#CCC(=O)N1C[C@@H]([C@]21CCN(C2)c1ncnc2c1cc[nH]2)C
InChI InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1
InChI Key LOWWYYZBZNSPDT-ZBEGNZNMSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (Japan (2020))
International Nonproprietary Names Click here for help
INN number INN
10574 delgocitinib
Synonyms Click here for help
Corectim® | ent-60 [4] | JTE-052 | JTE052
Database Links Click here for help
GtoPdb PubChem SID 340590249
PubChem CID 50914062
RCSB PDB Ligand FHX
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