MRL-248   Click here for help

GtoPdb Ligand ID: 9080

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: MRL-248 is a selective, small molecule antagonist of RORγt, an isoform of RORγ (RAR related orphan receptor C), with antiinflammatory potential [1].
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 1
Rotatable bonds 5
Topological polar surface area 82.33
Molecular weight 465.05
XLogP 4.89
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES OC(=O)c1ccc(c(c1)F)C1=NN(C2C1N=CC=C2)C(=O)c1c(Cl)cccc1C(F)(F)F
Isomeric SMILES OC(=O)c1ccc(c(c1)F)C1=NN(C2C1N=CC=C2)C(=O)c1c(Cl)cccc1C(F)(F)F
InChI InChI=1S/C21H12ClF4N3O3/c22-13-4-1-3-12(21(24,25)26)16(13)19(30)29-15-5-2-8-27-18(15)17(28-29)11-7-6-10(20(31)32)9-14(11)23/h1-9,15,18H,(H,31,32)
Immunopharmacology Disease
Disease X-Refs Comment References
Rheumatoid arthritis Disease Ontology: DOID:7148
OMIM: 180300
Experimental compound with predicted application in RA.
Inflammatory bowel disease Disease Ontology: DOID:0050589
OMIM: 266600
Experimental compound with predicted application in inflammatory bowel disease.
Psoriatic arthritis Disease Ontology: DOID:9008
Experimental compound with predicted application in PsA.
Ankylosing spondylitis Disease Ontology: DOID:7147
Experimental compound with predicted application in ankylosing spondylitis.