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
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Molecular structure representations generated using Open Babel