Ladarixin

Synopsis, Chemistry

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Also known as: 849776-05-2, Ladarixin [inn], (r)-4-[1-(methylsulfonamido)-1-oxo-2-propyl]phenyl trifluoromethanesulfonate, 4-((2r)-1-oxo-1-(methanesulfonamido)propan-2-yl)phenyl trifluoromethanesulfonate, Deh7q6472o, 849776-05-2 (free)

Molecular Formula

C₁₁H₁₂F₃NO₆S₂

Molecular Weight

375.3 g/mol

InChI Key

DDLPYOCJHQSVSZ-SSDOTTSWSA-N

FDA UNII

DEH7Q6472O

Ladarixin is under investigation in clinical trial NCT04628481 (A Study of Oral Ladarixin in New-onset Type 1 Diabetes and a Low Residual -Cell Function).

1 2D Structure

Ladarixin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[(2R)-1-(methanesulfonamido)-1-oxopropan-2-yl]phenyl] trifluoromethanesulfonate

2.1.2 InChI

InChI=1S/C11H12F3NO6S2/c1-7(10(16)15-22(2,17)18)8-3-5-9(6-4-8)21-23(19,20)11(12,13)14/h3-7H,1-2H3,(H,15,16)/t7-/m1/s1

2.1.3 InChI Key

DDLPYOCJHQSVSZ-SSDOTTSWSA-N

2.1.4 Canonical SMILES

CC(C1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F)C(=O)NS(=O)(=O)C

2.1.5 Isomeric SMILES

C[C@H](C1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F)C(=O)NS(=O)(=O)C

2.2 Other Identifiers

2.2.1 UNII

DEH7Q6472O

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2'-((4'-trifluoromethanesulfonyloxy)phenyl)-n-methanesulfonylpropionamide

2. Df 2156a

3. Df 2156y

4. Df-2156a

5. Df-2156y

6. Df2156a

7. Df2156y

2.3.2 Depositor-Supplied Synonyms

1. 849776-05-2

2. Ladarixin [inn]

3. (r)-4-[1-(methylsulfonamido)-1-oxo-2-propyl]phenyl Trifluoromethanesulfonate

4. 4-((2r)-1-oxo-1-(methanesulfonamido)propan-2-yl)phenyl Trifluoromethanesulfonate

5. Deh7q6472o

6. 849776-05-2 (free)

7. Methanesulfonic Acid, 1,1,1-trifluoro-, 4-((1r)-1-methyl-2-((methylsulfonyl)amino)-2-oxoethyl)phenyl Ester

8. Methanesulfonic Acid, Trifluoro-, 4-((1r)-1-methyl-2-((methylsulfonyl)amino)-2-oxoethyl)phenyl Ester

9. Df2156a

10. Unii-deh7q6472o

11. Ladarixin [who-dd]

12. Schembl251618

13. Chembl189475

14. Dtxsid50234030

15. Df-2156a

16. Ac6925

17. Bdbm50475370

18. Akos037649625

19. Cs-12792

20. Hy-19519

21. Cs-0015618

22. A857904

23. Q27276351

24. (r)-(-)-n-(2-(4-(trifluoromethanesulfonyloxy)phenyl)propionyl)methanesulfonamide

25. [4-[(2r)-1-(methanesulfonamido)-1-oxopropan-2-yl]phenyl] Trifluoromethanesulfonate

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₂F₃NO₆S₂
Molecular Weight	375.3 g/mol
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	375.00581394 g/mol
Monoisotopic Mass	375.00581394 g/mol
Topological Polar Surface Area	123 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	624
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1