EcoDrugPlus


Synonyms	Omaveloxolone RTA 408 RTA-408
Status
Molecule Category	Free-form
UNII	G69Z98951Q

Synonyms

Omaveloxolone

RTA 408

RTA-408

Status

Molecule Category

Free-form

UNII

G69Z98951Q


InChI Key	RJCWBNBKOKFWNY-IDPLTSGASA-N
Smiles	CC1(C)CC[C@]2(NC(=O)C(C)(F)F)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/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

Smiles

CC1(C)CC[C@]2(NC(=O)C(C)(F)F)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/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

Property Name	Value
Molecular Formula	C33H44F2N2O3
Molecular Weight	554.72
AlogP	6.73
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	87.03
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C33H44F2N2O3

Molecular Weight

554.72

AlogP

6.73

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

87.03

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

40.0

Resources	Reference
ChEMBL	CHEMBL4303525
FDA SRS	G69Z98951Q
Guide to Pharmacology	7573
PubChem	71811910
SureChEMBL	SCHEMBL15349371
ZINC	ZINC000144682962

Resources

Reference

ChEMBL

CHEMBL4303525

FDA SRS

G69Z98951Q

Guide to Pharmacology

PubChem

SureChEMBL

ZINC

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

OMAVELOXOLONE

Structure

Physicochemical Descriptors

Cross References