WXFL10203614   Click here for help

GtoPdb Ligand ID: 12621

Synonyms: WX614 [2] | WXFL-10203614
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: WXFL10203614 (WX614) is a Janus kinase inhibitor. Its chemical structure was revealed in patent CN111039963A. It is a water-soluble analogue, that was proposed as an oral drug to treat rheumatoid arthritis.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 79.38
Molecular weight 293.33
XLogP 0.54
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CN([C@@H]1CCN2C=C(C#N)N=C2C1)C3=C4C=CNC4=NC=N3
Isomeric SMILES CN([C@@H]1CCN2C=C(N=C2C1)C#N)C3=NC=NC4=C3C=CN4
InChI InChI=1S/C15H15N7/c1-21(15-12-2-4-17-14(12)18-9-19-15)11-3-5-22-8-10(7-16)20-13(22)6-11/h2,4,8-9,11H,3,5-6H2,1H3,(H,17,18,19)/t11-/m1/s1
InChI Key TXNZCRVVBSQZCV-LLVKDONJSA-N
References
1. Wu H, Huang Q, Qi Z, Chen Y, Wang A, Chen C, Liang Q, Wang J, Chen W, Dong J et al.. (2017)
Irreversible inhibition of BTK kinase by a novel highly selective inhibitor CHMFL-BTK-11 suppresses inflammatory response in rheumatoid arthritis model.
Sci Rep, 7 (1): 466. [PMID:28352114]
2. Wu H, Mao W, Huang Y, Fan L, Chen S. (2018)
Janus kinase inhibitor.
Patent number: US20180162879A1. Assignee: Wuxi Fortune Pharmaceutical Co Ltd. Priority date: 26/05/2016. Publication date: 14/06/2018.