ropsacitinib   Click here for help

GtoPdb Ligand ID: 11613

Synonyms: compound 22 [PMID: 32787094] | PF-06826647 | PF06826647 | Tyk2-IN-8
Compound class: Synthetic organic
Comment: Ropsacitinib (PF-06826647) is claimed as a tyrosine kinase 2 (TYK2) Inhibitor [1]. However, its activity at clinically relevant concentrations to achieve TYK2 inhibition is suggestive of significant inhibition of at least JAK2, if not also of JAK1 [3]. Ropsacitinib is an ATP-competitive inhibitor.
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 6
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 113.41
Molecular weight 383.16
XLogP 1.08
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES N#CCC1(CC(C1)C#N)n1ncc(c1)c1nc(cn2c1ccn2)c1cnn(c1)C
Isomeric SMILES N#CCC1(CC(C1)C#N)n1ncc(c1)c1nc(cn2c1ccn2)c1cnn(c1)C
InChI InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel