SR1001   

GtoPdb Ligand ID: 10143

Synonyms: SR-1001
Compound class: Synthetic organic
Comment: SR1001 is a synthetic retinoic-acid-receptor-related orphan receptor (ROR) modulator [2]. Its interaction with the ligand binding sites of RORα and RORγt induces conformational changes in these receptors that alter co-activator/co-repressor binding affinity, and which lead to suppression of the receptors' transcriptional activity. Chemically SR1001 is a derivative of the liver X receptor ligand T0901317, which has been shown to act as an inverse agonist of RORα and RORγ [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 145.01
Molecular weight 477.03
XLogP 2.54
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(=O)Nc1nc(c(s1)S(=O)(=O)Nc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)C
Isomeric SMILES CC(=O)Nc1nc(c(s1)S(=O)(=O)Nc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)C
InChI InChI=1S/C15H13F6N3O4S2/c1-7-11(29-12(22-7)23-8(2)25)30(27,28)24-10-5-3-9(4-6-10)13(26,14(16,17)18)15(19,20)21/h3-6,24,26H,1-2H3,(H,22,23,25)
InChI Key OZBSSKGBKHOLGA-UHFFFAOYSA-N
Immunopharmacology Comments
SR1001 has high affinity for both RORα and RORγt. It suppresses Th17 cell differentiation and production of Th17 cytokines in vitro and in vivo, and reduces clinical severity of autoimmune disease in a mouse multiple scelrosis model [2].