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Also known as: Lcq-908, 956136-95-1, Lcq908, Pradigastat free acid, Lcq-908nxa, Lcq908-nxa

Molecular Formula

C₂₅H₂₄F₃N₃O₂

Molecular Weight

455.5 g/mol

InChI Key

GXALXAKNHIROPE-UHFFFAOYSA-N

FDA UNII

2U23G6VNUZ

Pradigastat has been used in trials studying the treatment of Non-alcoholic Fatty Liver Disease (NAFLD).

1 2D Structure

Pradigastat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-[4-[5-[[6-(trifluoromethyl)pyridin-3-yl]amino]pyridin-2-yl]phenyl]cyclohexyl]acetic acid

2.1.2 InChI

InChI=1S/C25H24F3N3O2/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33/h5-12,14-17,31H,1-4,13H2,(H,32,33)

2.1.3 InChI Key

GXALXAKNHIROPE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC(CCC1CC(=O)O)C2=CC=C(C=C2)C3=NC=C(C=C3)NC4=CN=C(C=C4)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

2U23G6VNUZ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Lcq908

2.3.2 Depositor-Supplied Synonyms

1. Lcq-908

2. 956136-95-1

3. Lcq908

4. Pradigastat Free Acid

5. Lcq-908nxa

6. Lcq908-nxa

7. Lcq-908-nxa

8. 2u23g6vnuz

9. Lcq908 - Dgat-1-inhibitor

10. 956136-95-1 (free Acid)

11. Pradigastat (usan)

12. Lcq 908

13. Pradigastat [usan]

14. 2-((1s,4s)-4-(4-(5-((6-(trifluoromethyl)pyridin-3-yl)amino)pyridin-2-yl)phenyl)cyclohexyl)acetic Acid

15. 2-[4-[4-[5-[[6-(trifluoromethyl)pyridin-3-yl]amino]pyridin-2-yl]phenyl]cyclohexyl]acetic Acid

16. 2-{4-[4-(5-{[6-(trifluoromethyl)pyridin-3-yl]amino}pyridin-2-yl)phenyl]cyclohexyl}acetic Acid

17. Pradigastat [inn]

18. Pradigastat [usan:inn]

19. Unii-2u23g6vnuz

20. Lcq 908nxa

21. Schembl180536

22. Gtpl7830

23. Schembl1289309

24. Chembl2364624

25. Schembl16104874

26. Schembl18286769

27. Dtxsid401026085

28. Bcp21089

29. Lcq908; Lcq 908; Pradigastat

30. Bdbm50502586

31. Zinc253387875

32. Cs-1222

33. Db12866

34. Sb16971

35. Ncgc00378933-01

36. Ncgc00378933-02

37. Hy-16278

38. Db-125833

39. D10664

40. A900338

41. Q27088438

42. (4-{4-[5-(6-trifluoromethyl-pyridin-3-ylamino)-pyridin-2-yl]-phenyl}-cyclohexyl)-acetic Acid

43. Cyclohexaneacetic Acid, 4-(4-(5-((6-(trifluoromethyl)-3-pyridinyl)amino)-2-pyridinyl)phenyl)-, Trans-

44. Lcq-908; Trans-4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexaneacetic Acid;lcq-908

45. Trans-4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexaneacetic Acid

2.4 Create Date

2011-10-17

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₄F₃N₃O₂
Molecular Weight	455.5 g/mol
XLogP3	5.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	455.18206150 g/mol
Monoisotopic Mass	455.18206150 g/mol
Topological Polar Surface Area	75.1 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	631
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