cintirorgon   Click here for help

GtoPdb Ligand ID: 10045

Synonyms: compound 32J [WO2016201225A1] | LYC-55716 | LYC55716
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Cintirorgon (LYC-55716) is a first-in-class, oral, selective RORγ agonist that is being developed by Lycera as a novel immuno-oncology agent. It is one of the chemical structures claimed in Lycera's patent WO2016201225A1 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 101.52
Molecular weight 603.12
XLogP 7.19
No. Lipinski's rules broken 1
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Canonical SMILES FC(Oc1cc(F)cc(c1)c1ccc2c(c1)N(CC(O2)CC(C(=O)O)(C)C)S(=O)(=O)c1cccc(c1)C(F)(F)F)F
Isomeric SMILES FC(Oc1cc(F)cc(c1)c1ccc2c(c1)N(C[C@@H](O2)CC(C(=O)O)(C)C)S(=O)(=O)c1cccc(c1)C(F)(F)F)F
InChI InChI=1S/C27H23F6NO6S/c1-26(2,24(35)36)13-20-14-34(41(37,38)21-5-3-4-17(11-21)27(31,32)33)22-10-15(6-7-23(22)39-20)16-8-18(28)12-19(9-16)40-25(29)30/h3-12,20,25H,13-14H2,1-2H3,(H,35,36)/t20-/m0/s1
Bioactivity Comments
The ligand affinities presented here are binned values provided in the patent WO2016201225A1 [1]. We await full peer-reviewed disclosure for a more precise value.
Selectivity at nuclear hormone receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
RAR-related orphan receptor-γ Hs Agonist Agonist >6.3 pEC50 - 1
pEC50 >6.3 (EC50 <5x10-7 M) [1]
Description: Measured in a RORγ-ligand binding domain Gal4-RORγ luciferase reporter assay.
pEC50 >6.3 (EC50 <5x10-7 M) [1]
Description: Measured in a RORγ-ligand binding domain TR-FRET assay.