Omaveloxolone (CED0009690)

Record Information

Version

1.0

Creation Date

2026-04-14 18:51:25 UTC

Update Date

2026-08-22 11:12:49 UTC

SynCED ID

CED0009690

Secondary Accession Numbers

CHEM131607

Identification

Common Name

Omaveloxolone

Class

Small Molecule

Description

Omaveloxolone is an organic compound with the chemical formula C33H44F2N2O3. Omaveloxolone belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. With an average molecular weight of 554.72 g/mol, Omaveloxolone is a heavy molecule. This compound is found in or released from healthcare, pharmaceuticals, and veterinary products, specifically categorized as unclassified nervous system drugs, and is administered via oral exposure. In terms of biological activity, Omaveloxolone acts on two recorded protein targets: Nuclear factor erythroid 2-related factor 2 (NFE2L2) and Kelch-like ECH-associated protein 1 (KEAP1), for which it serves as an activator or inhibitor.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₃H₄₄F₂N₂O₃

Average Molecular Mass

554.723 g/mol

Monoisotopic Mass

554.332 g/mol

CAS Registry Number

1474034-05-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(F)(F)C(=O)N[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 Identifier

InChI=1S/C33H44F2N2O3/c1-27(2)11-13-33(37-26(40)32(8,34)35)14-12-31(7)24(20(33)17-27)21(38)15-23-29(5)16-19(18-36)25(39)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3,(H,37,40)/t20-,22-,24-,29-,30+,31+,33-/m0/s1

InChI Key

RJCWBNBKOKFWNY-IDPLTSGASA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0bti-1000590000-b094a4c3303119c99622	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03dl-0110930000-e644558e7b3510799b72	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-9322810000-44a56233f74d4594e47f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1000190000-5590cc4b7086bd090d38	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f7c-7000690000-78b528f7919559a022f1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052o-9200510000-d72362599458af01f83b	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2376.0 Log mg/kg [1300:4200]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference
epilepsy	Has Therapeutic Effect On	Not Available	A brain disease that is characterized by the occurrance of at least two unprovoked seizures resulting from a persistent epileptogenic abnormality of the brain that is able to spontaneously generate paroxysmal activity and typically manifested by sudden brief episodes of altered or diminished consciousness, involuntary movements, or convulsions. (DO)	PMC7690410
Abnormality of mitochondrial metabolism	Has Therapeutic Effect On	Not Available	Not Available	PMC7550371
Abnormality of mitochondrial metabolism	Associated With?	Not Available	Not Available	PMC7550371
Huntington's disease	Not Available	Not Available	Not Available	PMC6254342
Friedreich ataxia	Not Available	Not Available	Not Available	PMC12869857 , PMC12409670
mitochondrial myopathy	Not Available	Not Available	Not Available	PMC7316599
Corneal Endothelial Cell Loss	Not Available	Not Available	Not Available	PMC7316599

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000384	Unclassified nervous system drugs?Unclassified nervous system drugs encompass a wide range of synthetic chemicals that are designed to affect the central and peripheral nervous systems.	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Nuclear factor erythroid 2-related factor 2	Q16236	Humans	Known	Not Available
Click to view 3D structure	Kelch-like ECH-associated protein 1	Q14145	Humans	Known	Not Available
Click to view 3D structure	Interferon regulatory factor 4	Q15306	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.306 Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Membrane-bound ghrelin O-acyltransferase MBOAT4	Q96T53	Humans	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.689 Statistical Significance 5.00e-05 Supporting Reference Compounds 3 E-value 0.389246
Click to view 3D structure	Membrane-bound ghrelin O-acyltransferase MBOAT4	P0C7A3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.689 Statistical Significance 6.00e-05 Supporting Reference Compounds 3 E-value 0.467095
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.689 Statistical Significance 0.0253 Supporting Reference Compounds 215 E-value 197.114
Click to view 3D structure	Signal transducer and activator of transcription 3	P40763	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.689 Statistical Significance 0.0167 Supporting Reference Compounds 93 E-value 130.086
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.25 Low confidence Statistical Significance 0.1336 Supporting Reference Compounds 197 E-value 1039.91
Click to view 3D structure	Cytochrome P450 2C11	P08683	Rat	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.216 Low confidence Statistical Significance 2.10e-04 Supporting Reference Compounds 1 E-value 1.63483
Click to view 3D structure	L-ornithine N(5)-monooxygenase	E9QYP0	Neosartorya fumigata (strain ATCC MYA-4609 / Af293 / CBS 101355 / FGSCA1100) (Aspergillus fumigatus)	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.216 Low confidence Statistical Significance 2.10e-04 Supporting Reference Compounds 1 E-value 1.63483
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 2	P17706	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.25 Low confidence Statistical Significance 0.0781 Supporting Reference Compounds 60 E-value 607.769
Click to view 3D structure	FUN14 domain-containing protein 1	Q8IVP5	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.213 Low confidence Statistical Significance 9.40e-04 Supporting Reference Compounds 1 E-value 7.31783
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.213 Low confidence Statistical Significance 0.1188 Supporting Reference Compounds 54 E-value 925.082
Click to view 3D structure	Nuclear factor erythroid 2-related factor 2	Q16236	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.689 Statistical Significance 0.0325 Supporting Reference Compounds 19 E-value 253.01
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.206 Low confidence Statistical Significance 0.3711 Supporting Reference Compounds 146 E-value 2888.83
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.213 Low confidence Statistical Significance 0.1199 Supporting Reference Compounds 49 E-value 933.801
Click to view 3D structure	Bile acid receptor	Q96RI1	Humans	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.213 Low confidence Statistical Significance 0.3675 Supporting Reference Compounds 94 E-value 2861.04
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.206 Low confidence Statistical Significance 0.3679 Supporting Reference Compounds 154 E-value 2864.38
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase type 2	P80365	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.206 Low confidence Statistical Significance 0.0341 Supporting Reference Compounds 32 E-value 265.777
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.204 Low confidence Statistical Significance 0.4801 Supporting Reference Compounds 141 E-value 3737.39
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.198 Low confidence Statistical Significance 0.41 Supporting Reference Compounds 119 E-value 3191.51
Click to view 3D structure	Tissue factor	P13726	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.25 Low confidence Statistical Significance 0.0906 Supporting Reference Compounds 29 E-value 705.236
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase 1	P28845	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.206 Low confidence Statistical Significance 0.2526 Supporting Reference Compounds 76 E-value 1966.86
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.212 Low confidence Statistical Significance 0.9742 Supporting Reference Compounds 1538 E-value 7584.38
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.204 Low confidence Statistical Significance 0.4843 Supporting Reference Compounds 129 E-value 3770.55
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.212 Low confidence Statistical Significance 0.9522 Supporting Reference Compounds 825 E-value 7412.96
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase 1	P50172	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.206 Low confidence Statistical Significance 0.1316 Supporting Reference Compounds 41 E-value 1024.18