rovazolac   Click here for help

GtoPdb Ligand ID: 9625

Synonyms: A-110 | ALX-101 | example 36 [WO2013130892]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: This compound is claimed as example 36 in patent WO2013130892 [1], as a liver X receptor (LXR) modulator, with potential clinical utility as a topical agent for the treatment of inflammatory skin conditions. To elucidate the origins of this agent we used the IUPAC name submitted to the WHO for the INN rovazolac, which resolved to the SMILES string used to generate the chemical structure shown here. This SMILES string via SureChEMBL, identified patents claiming the structure which tracked forward to Relaxar Therapeutics disclosed development pipeline, and the research code ALX-101. However, this association is our prediction as the structure has not been formally disclosed in peer reviewed literature.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 86.64
Molecular weight 452.1
XLogP 5.02
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(=O)Cn1nc(cc1c1ccc(cc1)c1cccc(c1)S(=O)(=O)C)C(F)(F)F
Isomeric SMILES CCOC(=O)Cn1nc(cc1c1ccc(cc1)c1cccc(c1)S(=O)(=O)C)C(F)(F)F
InChI InChI=1S/C21H19F3N2O4S/c1-3-30-20(27)13-26-18(12-19(25-26)21(22,23)24)15-9-7-14(8-10-15)16-5-4-6-17(11-16)31(2,28)29/h4-12H,3,13H2,1-2H3
InChI Key ZUMNJDGBYXHASJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
International Nonproprietary Names Click here for help
INN number INN
10487 rovazolac
Synonyms Click here for help
A-110 | ALX-101 | example 36 [WO2013130892]
Database Links Click here for help
GtoPdb PubChem SID 340590255
PubChem CID 89792952
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