T0901317   Click here for help

GtoPdb Ligand ID: 2755

Synonyms: T 0901317 | T-0901317
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: T0901317 is a synthetic agonist of the liver X receptors (LXRs), equipotent at the α and β receptor isoforms. T0901317-induced repression of the gluconeogenic enzyme glucose-6-phosphatase is is ROR-dependent and is not associated with the ligand's LXR activity [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 65.99
Molecular weight 481.04
XLogP 6.53
No. Lipinski's rules broken 1
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Canonical SMILES FC(CN(S(=O)(=O)c1ccccc1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)(F)F
Isomeric SMILES FC(CN(S(=O)(=O)c1ccccc1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)(F)F
InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
T 0901317 | T-0901317
Database Links Click here for help
BindingDB Ligand 19993
CAS Registry No. 293754-55​-9
ChEMBL Ligand CHEMBL62136
DrugBank Ligand DB07080
GtoPdb PubChem SID 135651223
PubChem CID 447912
RCSB PDB Ligand 444
Search Google for chemical match using the InChIKey SGIWFELWJPNFDH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone SGIWFELWJPNFDH
SynPHARM 6429 (in complex with Liver X receptor-α)
6436 (in complex with Liver X receptor-β)
UniChem Compound Search for chemical match using the InChIKey SGIWFELWJPNFDH-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey SGIWFELWJPNFDH-UHFFFAOYSA-N

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T 0901317 (links to external site)
Cat. No. 2373