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Also known as: Luvadaxistat [usan], Tak-831, 76ic00yrvr, Tak831, Chembl2338801, 4-hydroxy-6-{2-[4-(trifluoromethyl)phenyl]ethyl}pyridazin-3(2h)-one

Molecular Formula

C₁₃H₁₁F₃N₂O₂

Molecular Weight

284.23 g/mol

InChI Key

QBQMUMMSYHUDFM-UHFFFAOYSA-N

FDA UNII

76IC00YRVR

TAK-831 is under investigation in clinical trial NCT03214588 (Efficacy, Tolerability, and Pharmacokinetics of Multiple Doses of Oral TAK-831 in Adults With Friedreich Ataxia).

1 2D Structure

Luvadaxistat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2-dihydropyridazine-3,4-dione

2.1.2 InChI

InChI=1S/C13H11F3N2O2/c14-13(15,16)9-4-1-8(2-5-9)3-6-10-7-11(19)12(20)18-17-10/h1-2,4-5,7H,3,6H2,(H,17,19)(H,18,20)

2.1.3 InChI Key

QBQMUMMSYHUDFM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1CCC2=CC(=O)C(=O)NN2)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

76IC00YRVR

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Luvadaxistat [usan]

2. Tak-831

3. 76ic00yrvr

4. Tak831

5. Chembl2338801

6. 4-hydroxy-6-{2-[4-(trifluoromethyl)phenyl]ethyl}pyridazin-3(2h)-one

7. 1425511-32-5

8. 4-hydroxy-6-(2-(4-(trifluoromethyl)phenyl)ethyl)pyridazin-3(2h)-one

9. 3(2h)-pyridazinone, 4-hydroxy-6-(2-(4-(trifluoromethyl)phenyl)ethyl)-

10. Luvadaxistat [inn]

11. Unii-76ic00yrvr

12. Luvadaxistat [who-dd]

13. Luvadaxistat; Tak-831

14. Schembl14719667

15. Bdbm50431085

16. Who 11254

17. Zinc95592350

18. At32834

19. Hy-109183

20. Cs-0116454

21. 4-hydroxy-6-(2-(4-(trifluoromethyl)phenyl)ethyl)-2,3-dihydropyridazin-3-one

2.4 Create Date

2013-03-21

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₁F₃N₂O₂
Molecular Weight	284.23 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	284.07726208 g/mol
Monoisotopic Mass	284.07726208 g/mol
Topological Polar Surface Area	58.2 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	424
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1