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Also known as: 1448428-04-3, Gs-4997, Selonsertib [inn], 5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-n-(6-(4-isopropyl-4h-1,2,4-triazol-3-yl)pyridin-2-yl)-4-methylbenzamide, Selonsertib(gs-4997), 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-n-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]benzamide

Molecular Formula

C₂₄H₂₄FN₇O

Molecular Weight

445.5 g/mol

InChI Key

YIDDLAAKOYYGJG-UHFFFAOYSA-N

FDA UNII

NS3988A2TC

Selonsertib is an orally bioavailable inhibitor of apoptosis signal-regulating kinase 1 (ASK1), with potential anti-inflammatory, antineoplastic and anti-fibrotic activities. Upon oral administration, selonsertib targets and binds to the catalytic kinase domain of ASK1 in an ATP-competitive manner, thereby preventing its phosphorylation and activation. This prevents the phosphorylation of downstream kinases, such as c-Jun N-terminal kinases (JNKs) and p38 mitogen-activated protein kinase (p38 MAPK). By preventing the activation of ASK1-dependent signal transduction pathways, GS-4997 prevents the production of inflammatory cytokines, down-regulates the expression of genes involved in fibrosis, suppresses excessive apoptosis and inhibits cellular proliferation. ASK1, also called mitogen-activated protein kinase kinase kinase 5 (MAP3K5), is activated in response to oxidative and endoplasmic reticulum (ER) stress, calcium influx and infection. It plays a key role in the development of certain cardiovascular and neurodegenerative diseases, diabetes, as well as certain types of cancer.

1 2D Structure

Selonsertib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]benzamide

2.1.2 InChI

InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)

2.1.3 InChI Key

YIDDLAAKOYYGJG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C=C1N2C=C(N=C2)C3CC3)C(=O)NC4=CC=CC(=N4)C5=NN=CN5C(C)C)F

2.2 Other Identifiers

2.2.1 UNII

NS3988A2TC

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-n-(6-(4-isopropyl-4h-1,2,4-triazol-3-yl)-2-pyridinyl)-4-methylbenzamide

2. Benzamide, 5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-4-methyl-n-(6-(4-(1-methylethyl)-4h-1,2,4-triazol-3-yl)-2-pyridinyl)-

2.3.2 Depositor-Supplied Synonyms

1. 1448428-04-3

2. Gs-4997

3. Selonsertib [inn]

4. 5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-n-(6-(4-isopropyl-4h-1,2,4-triazol-3-yl)pyridin-2-yl)-4-methylbenzamide

5. Selonsertib(gs-4997)

6. 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-n-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]benzamide

7. Gs 4997

8. Ns3988a2tc

9. 5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-4-methyl-n-{6-[4-(propan-2-yl)-4h-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide

10. Gs-4997; Gs4997; Gs 4997; Selonsertib Free Base ;5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-n-(6-(4-isopropyl-4h-1,2,4-triazol-3-yl)pyridin-2-yl)-4-methylbenzamide

11. Unii-ns3988a2tc

12. 5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-4-methyl-n-(6-(4-(propan-2-yl)-4h-1,2,4-triazol-3-yl)pyridin-2-yl)benzamide

13. Njv

14. Selonsertibgs-4997

15. Selonsertib [jan]

16. Gs-4997; Selonsertib

17. Selonsertib [usan:inn]

18. Selonsertib; Gs-4997

19. Selonsertib [usan]

20. Selonsertib (gs-4997)

21. Selonsertib [who-dd]

22. Selonsertib (jan/usan/inn)

23. C24h24fn7o

24. Gtpl9040

25. Chembl3916717

26. Schembl14672984

27. Amy27913

28. Bcp17814

29. Ex-a1150

30. Ex-a1618

31. Bdbm50212258

32. Gs4997

33. Mfcd29920355

34. Nsc797772

35. S8292

36. Akos027338646

37. Zinc149387856

38. Ccg-269184

39. Cs-5328

40. Db14916

41. Nsc-797772

42. Sb17466

43. Ncgc00479176-02

44. 5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-n-(6-(4-isopropyl-4h-1,2,4-triazol-3-yl)-2-pyridinyl)-4-methylbenzamide

45. Ac-31493

46. As-35035

47. Benzamide, 5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-4-methyl-n-(6-(4-(1-methylethyl)-4h-1,2,4-triazol-3-yl)-2-pyridinyl)-

48. Hy-18938

49. Selonsertib Hcl Salt, Gs-4997 Hcl Salt

50. D10988

51. A857921

52. Gs-4997; Gs4997; Gs 4997

53. Q27088777

54. 5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-4-methyl-n-[6-[4-(1-methylethyl)-4h-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide

55. 5-(4-cyclopropyl-1h-imidazol-1-yl)-n-(6-(4-isopropyl-4h-1,2,4-triazol-3-yl)pyridin-2-yl)-2-fluoro-4-methylbenzamide

56. Benzamide, 5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-4-methyl-n-(6-(4-(1-methylethyl)-4h-1,2,4-triazol-3-yl)-2-pyridinyl)

2.4 Create Date

2013-03-21

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₄FN₇O
Molecular Weight	445.5 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	445.20263658 g/mol
Monoisotopic Mass	445.20263658 g/mol
Topological Polar Surface Area	90.5 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	692
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