deuruxolitinib   Click here for help

GtoPdb Ligand ID: 11410

Synonyms: CTP-543 | CTP543 | D8-ruxolitinib
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Deuruxolitinib (CTP-543) is a deuterium-modified analogue of the JAK inhibitor ruxolitinib. It is an oral inhibitor that inhibits JAK1/2. The chemical structure, and its use in hair loss disorders are claimed in patent WO2017192905A1 [2].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 83.18
Molecular weight 306.16
XLogP 2.7
No. Lipinski's rules broken 0
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Canonical SMILES N#CC[C@H](C1C([2H])([2H])C(C(C1([2H])[2H])([2H])[2H])([2H])[2H])n1ncc(c1)c1ncnc2c1cc[nH]2
Isomeric SMILES N#CC[C@H](C1C([2H])([2H])C(C(C1([2H])[2H])([2H])[2H])([2H])[2H])n1ncc(c1)c1ncnc2c1cc[nH]2
InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1/i1D2,2D2,3D2,4D2
Immunopharmacology Comments
JAK inhibition inhibits the defective activation of the JAK/STAT pathway that is involved in the pathogenesis of alopecia areata, and this action reverses T cell-mediated inflammatory hair loss and nail dystrophy in AA patients.