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CHEMISTRY
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13 Drugs in Development

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Synopsis

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Chemistry

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Also known as: 1218942-37-0, Gkt137831, Setanaxib, Gkt-137831, Gkt-831, Gkt831

Molecular Formula

C₂₁H₁₉ClN₄O₂

Molecular Weight

394.9 g/mol

InChI Key

RGYQPQARIQKJKH-UHFFFAOYSA-N

FDA UNII

45II35329V

Setanaxib is an orally bioavailable inhibitor of the nicotinamide adenine dinucleotide phosphate (NADPH) oxidases (NOX) 1 and 4, with potential anti-inflammatory, anti-fibrotic and antineoplastic activities. Upon oral administration, setanaxib targets, binds to and inhibits the activity of NOX1 and NOX4. This inhibits NOX1- and NOX4- mediated signal transduction pathways, thereby reducing inflammation and fibrosis. By targeting NOX4-overexpressing cancer-associated fibroblasts (CAFs) in the tumor microenvironment (TME), setanaxib may also inhibit myofibroblastic activation and enhance both the penetration of tumor-infiltrating lymphocytes (TILs) and antitumor T-cell immune responses. The NOX enzymes NOX1 and NOX4 primarily produce reactive oxygen species (ROS), which plays important roles in cellular signaling processes that regulate cell proliferation, differentiation and migration, and inflammation and fibrosis.

1 2D Structure

Setanaxib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione

2.1.2 InChI

InChI=1S/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3

2.1.3 InChI Key

RGYQPQARIQKJKH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C(=O)C=C2C(=C1C3=CC(=CC=C3)N(C)C)C(=O)N(N2)C4=CC=CC=C4Cl

2.2 Other Identifiers

2.2.1 UNII

45II35329V

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(2-chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1h-pyrazolo(4,3-c)pyridine-3,6(2h,5h)-dione

2. Gkt-137831

3. Gkt-831

4. Gkt137831

5. Setanaxib

2.3.2 Depositor-Supplied Synonyms

1. 1218942-37-0

2. Gkt137831

3. Setanaxib

4. Gkt-137831

5. Gkt-831

6. Gkt831

7. 2-(2-chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1h-pyrazolo(4,3-c)pyridine-3,6(2h,5h)-dione

8. 2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1h-pyrazolo[4,3-c]pyridine-3,6-dione

9. 45ii35329v

10. 2-(2-chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1,2-dihydro-3h-pyrazolo[4,3-c]pyridine-3,6(5h)-dione

11. Unii-45ii35329v

12. 1h-pyrazolo(4,3-c)pyridine-3,6(2h,5h)-dione, 2-(2-chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-

13. 1h-pyrazolo[4,3-c]pyridine-3,6(2h,5h)-dione, 2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-

14. Gkt 137831

15. Setanaxib [inn]

16. Gtpl9932

17. Schembl1302603

18. Chembl4303187

19. Dtxsid30153432

20. Ex-a577

21. Bcp14159

22. Mfcd27923122

23. S7171

24. Zinc95670835

25. Akos022176138

26. Ccg-268595

27. Cs-3290

28. Sb19230

29. Ncgc00378460-05

30. Ncgc00378460-08

31. Ncgc00378460-09

32. Ac-33132

33. As-74753

34. Da-33605

35. Hy-12298

36. Ft-0700121

37. A14433

38. J-690070

39. Q27258840

40. 2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1h,2h,3h,5h,6h-pyrazolo[4,3-c]pyridine-3,6-dione

41. 2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methylpyrazolo[4,3-c]pyridine-3,6(2h,5h)-dione

2.4 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₁₉ClN₄O₂
Molecular Weight	394.9 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	394.1196536 g/mol
Monoisotopic Mass	394.1196536 g/mol
Topological Polar Surface Area	55.9 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	732
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