bardoxolone

Ligand Id: 2717
Ligand name bardoxolone

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 95.23
Molecular weight 491.3
XLogP 6.3
No. Lipinski's rules broken 1

Molecular properties generated using the CDK


Classification
Compound class Synthetic organic
IUPAC Name
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid
International Nonproprietary Names
INN number INN
9108 bardoxolone
Synonyms
2-cyano-3,12-dioxooleana-1,9-dien-28-oic acid
CDDO
RTA-401
Database Links
CAS Registry No. 218600-44-3 (source: Scifinder)
ChEMBL Ligand CHEMBL1093059
PubChem CID 400010
Search Google for chemical match using the InChIKey TXGZJQLMVSIZEI-UQMAOPSPSA-N
Search Google for chemicals with the same backbone TXGZJQLMVSIZEI
Search PubMed clinical trials bardoxolone
Search PubMed titles bardoxolone
Search PubMed titles/abstracts bardoxolone
Wikipedia Bardoxolone
ZINC ZINC38145542
Comments
Bardoxolone is a Phase III NF-κB signaling inhibitor [1]. Although the recommended INN for this compound is bardoxolone, it is administered as bardoxolone methyl which has ChEMBL ID CHEMBL1762621.