EcoDrugPlus


Synonyms	2-Cyano-3,12-Dioxooleana-1,9(11)-Dien-28-Oic Acid Bardoxolone CDDO RTA 401 RTA-401
Status
Molecule Category	Free-form
UNII	7HT68L8941
EPA CompTox	DTXSID001025273


InChI Key	TXGZJQLMVSIZEI-UQMAOPSPSA-N
Smiles	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChI	InChI=1S/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1

Property Name	Value
Molecular Formula	C31H41NO4
Molecular Weight	491.67
AlogP	6.29
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	95.23
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	36.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme	-	0.2-23	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	160	0.2-160	-	-	-
Mus musculus	-	0.2-28.3	-	-	-

Resources	Reference
CAS NUMBER	218600-44-3
ChEMBL	CHEMBL1093059
DrugBank	DB12651
FDA SRS	7HT68L8941
Guide to Pharmacology	2717
PubChem	400010
SureChEMBL	SCHEMBL954253
ZINC	ZINC000006019135

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, 27^th July 2026

BARDOXOLONE

Structure

Physicochemical Descriptors

Pharmacology

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