MRL-367   Click here for help

GtoPdb Ligand ID: 9079

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: MRL-367 is a selective, small molecule antagonist of RORγt, an isoform of RORγ (RAR related orphan receptor C), with antiinflammatory potential [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 102.56
Molecular weight 481.05
XLogP 4.91
No. Lipinski's rules broken 1
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Canonical SMILES Fc1cc(C(=O)O)c(cc1C1=NN(C2C1N=CC=C2)C(=O)c1c(Cl)cccc1C(F)(F)F)O
Isomeric SMILES Fc1cc(C(=O)O)c(cc1C1=NN(C2C1N=CC=C2)C(=O)c1c(Cl)cccc1C(F)(F)F)O
InChI InChI=1S/C21H12ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)16(12)19(31)29-14-5-2-6-27-18(14)17(28-29)9-8-15(30)10(20(32)33)7-13(9)23/h1-8,14,18,30H,(H,32,33)
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Molecular structure representations generated using Open Babel