BARDOXOLONE METHYL

/static/temp/default.svg

Search structure


Synonyms	Bardoxolone methyl Bardoxolone methyl ester CDDO-METHYL ESTER CDDO-Me NSC 713200 NSC-713200 RTA 402 RTA-402 Rta-402
Status
Molecule Category	Free-form
UNII	CEG1Q6OGU1
EPA CompTox	DTXSID5048764

Structure


InChI Key	WPTTVJLTNAWYAO-KPOXMGGZSA-N
Smiles	COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChI	InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C32H43NO4
Molecular Weight	505.7
AlogP	6.38
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	1.0
Polar Surface Area	84.23
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	37.0

Pharmacology

Mechanism of Action	Action	Reference
Inhibitor of nuclear factor kappa B kinase beta subunit inhibitor	INHIBITOR	PubMed PubMed
Keap1/Nrf2 inhibitor	INHIBITOR	PubMed
Peroxisome proliferator-activated receptor gamma antagonist	ANTAGONIST	PubMed PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transcription factor	60	-	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	8.71-60	0.25-850	-	-	58.4
Mus musculus	-	0.1-0.2	-	-	-

Target Conservation


Protein: Inhibitor of nuclear factor kappa B kinase beta subunit Description: Inhibitor of nuclear factor kappa-B kinase subunit beta Organism : Homo sapiens O14920 ENSG00000104365













Protein: Peroxisome proliferator-activated receptor gamma Description: Peroxisome proliferator-activated receptor gamma Organism : Homo sapiens P37231 ENSG00000132170











Protein: Keap1/Nrf2 Description: Kelch-like ECH-associated protein 1 Organism : Homo sapiens Q14145 ENSG00000079999











Protein: Keap1/Nrf2 Description: Nuclear factor erythroid 2-related factor 2 Organism : Homo sapiens Q16236 ENSG00000116044

Related Entries

Cross References

Resources	Reference
CAS NUMBER	218600-53-4
ChEMBL	CHEMBL1762621
DrugBank	DB05983
FDA SRS	CEG1Q6OGU1
Guide to Pharmacology	3443
PubChem	400769
SureChEMBL	SCHEMBL12521530
ZINC	ZINC000003982151

CONTENTS

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 23^rd March 2026