Omaveloxolone

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Omaveloxolone
Accession Number
DB12513
Type
Small Molecule
Groups
Investigational
Description

Omaveloxolone has been used in trials studying the treatment of Relapsed, Refractory Melanoma and Metastatic or Incurable Non-small Cell Lung Cancer.

Structure
Thumb
Synonyms
Not Available
External IDs
RTA 408 / RTA-408
Categories
UNII
G69Z98951Q
CAS number
1474034-05-3
Weight
Average: 554.723
Monoisotopic: 554.331999611
Chemical Formula
C33H44F2N2O3
InChI Key
RJCWBNBKOKFWNY-IDPLTSGASA-N
InChI
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
IUPAC Name
N-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicen-4a-yl]-2,2-difluoropropanamide
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
71811910
PubChem Substance
347828744
ChemSpider
34980948
Wikipedia
Omaveloxolone

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentMetastatic or Incurable Non-small Cell Lung Cancer / Relapsed, Refractory Melanoma1
1Not Yet RecruitingTreatmentHepatic Impairment1
1RecruitingTreatmentHealthy Adult Subjects1
1RecruitingTreatmentHealthy Volunteers1
1, 2CompletedTreatmentMelanoma / Metastatic (Stage IV) Melanoma / Unresectable (Stage III) Melanoma1
2Active Not RecruitingTreatmentFriedreich's Ataxia1
2CompletedPreventionCataract operation / Corneal Endothelial Cell Loss / Ocular inflammatory conditions / Ocular Pain1
2CompletedTreatmentInflammation and Pain Following Ocular Surgery1
2CompletedTreatmentMitochondrial Myopathies1
Not AvailableAvailableNot AvailableMelanoma1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00119 mg/mLALOGPS
logP5.64ALOGPS
logP6.28ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)10.11ChemAxon
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area87.03 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity151.25 m3·mol-1ChemAxon
Polarizability60.76 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Cyclohexenones
Alternative Parents
Secondary carboxylic acid amides / Nitriles / Organofluorides / Organic oxides / Hydrocarbon derivatives / Alkyl fluorides
Substituents
Cyclohexenone / Carboxamide group / Secondary carboxylic acid amide / Carboxylic acid derivative / Carbonitrile / Nitrile / Organonitrogen compound / Organofluoride / Organohalogen compound / Alkyl halide
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:40 / Updated on June 04, 2019 07:39