TYK2 inhibitor 14l   Click here for help

GtoPdb Ligand ID: 11425

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: 14l is reported as a selective TYK2 inhibitor [2]. It was developed to investigate the anti-inflammatory potential of selective TYK2 inhibition.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 126.87
Molecular weight 479.08
XLogP 3.06
No. Lipinski's rules broken 0
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Canonical SMILES N#CCCn1ncc(c1)c1nc(ncc1F)Nc1ccc2c(c1)ccn2S(=O)(=O)C(F)(F)F
Isomeric SMILES N#CCCn1ncc(c1)c1nc(ncc1F)Nc1ccc2c(c1)ccn2S(=O)(=O)C(F)(F)F
InChI InChI=1S/C19H13F4N7O2S/c20-15-10-25-18(28-17(15)13-9-26-29(11-13)6-1-5-24)27-14-2-3-16-12(8-14)4-7-30(16)33(31,32)19(21,22)23/h2-4,7-11H,1,6H2,(H,25,27,28)
1. A-González N, Castrillo A. (2011)
Liver X receptors as regulators of macrophage inflammatory and metabolic pathways.
Biochim Biophys Acta, 1812 (8): 982-94. [PMID:21193033]
2. Zhang C, Qi W, Li Y, Tang M, Yang T, Liu K, Chen Y, Deng D, Xiang M, Chen L. (2021)
Discovery of 3-(4-(2-((1 H-Indol-5-yl)amino)-5-fluoropyrimidin-4-yl)-1 H-pyrazol-1-yl)propanenitrile Derivatives as Selective TYK2 Inhibitors for the Treatment of Inflammatory Bowel Disease.
Journal of Medicinal Chemistry,. DOI: 10.1021/acs.jmedchem.0c01468 [PMID:33593051]