AGI-5198

Ligand id: 9240

Name: AGI-5198

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 67.23
Molecular weight 462.24
XLogP 6.6
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-cyclohexyl-2-(3-fluoro-N-[2-(2-methylimidazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)acetamide
Database Links
CAS Registry No. 1355326-35-0 (source: PubChem)
ChEMBL Ligand CHEMBL2180727
PubChem CID 56645356
Search Google for chemical match using the InChIKey FNYGWXSATBUBER-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FNYGWXSATBUBER
Comments
AGI-5198 is a selective inhibitor of R132H mutated metabolic enzyme, isocitrate dehydrogenase 1 (IDH1) [2]. R132H is a mutation found in multiple human cancers which is responsible for the generation of the oncometabolite R-2-hydroxyglutarate (R-2HG). Inhibition of R132H IDH1 is being examined for antineoplastic activity. This corresponds to example 165 in a patent from Agios [1] who also filed on ivosidenib (but both with binned activity values). This has a Probe Portal entry SGC AGI-5198