RP-101075   Click here for help

GtoPdb Ligand ID: 9889

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: RP-101075 is an active metabolite of ozanimod [1]. It demonstrates similar in vitro specificity for S1P receptors as ozanimod and has a comparable pharmacodynamic profile in vivo.
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 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 97.96
Molecular weight 360.16
XLogP 4.05
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES N#Cc1cc(ccc1OC(C)C)c1onc(n1)c1cccc2c1CCC2N
Isomeric SMILES N#Cc1cc(ccc1OC(C)C)c1onc(n1)c1cccc2c1CC[C@@H]2N
InChI InChI=1S/C21H20N4O2/c1-12(2)26-19-9-6-13(10-14(19)11-22)21-24-20(25-27-21)17-5-3-4-16-15(17)7-8-18(16)23/h3-6,9-10,12,18H,7-8,23H2,1-2H3/t18-/m0/s1
Immunopharmacology Comments
The parent compound, ozanimod, is being investigated for its antiinflammatory action in autoimmune conditions. Both ozanimod and RP-101075 reduce chronic inflammation and alleviate kidney pathology in a mouse model of systemic lupus erythematosus (SLE), findings that suggest that ozanimod may offer clinical benefit as a SLE therapeutic [1].