rovazolac

Ligand id: 9625

Name: rovazolac

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 86.64
Molecular weight 452.1
XLogP 6.13
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
International Nonproprietary Names
INN number INN
10487 rovazolac
Synonyms
A-110 | ALX-101 | example 36 [WO2013130892]
Database Links
GtoPdb PubChem SID 340590255
PubChem CID 89792952
Search Google for chemical match using the InChIKey ZUMNJDGBYXHASJ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZUMNJDGBYXHASJ
Search PubMed clinical trials rovazolac
Search PubMed titles rovazolac
Search PubMed titles/abstracts rovazolac
Search UniChem for chemical match using the InChIKey ZUMNJDGBYXHASJ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZUMNJDGBYXHASJ
Comments
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.