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Chemistry

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Also known as: Ati-450, Zunsemetinib [inn], Ati450, Cdd450, Zunsemetinib [usan], Cdd-450

Molecular Formula

C₂₅H₂₂ClF₂N₅O₃

Molecular Weight

513.9 g/mol

InChI Key

FQPQMJULRZINPV-UHFFFAOYSA-N

FDA UNII

AX2VWG0ZCR

Zunsemetinib is an orally bioavailable, small molecule inhibitor of mitogen-activated protein (MAP) kinase-activated protein kinase 2 (MAPKAPK2; MK2), with potential anti-inflammatory activity. Upon oral administration, zunsemetinib targets and binds to the p38MAPK-MK2 complex, thereby inhibiting the p38MAPK phosphorylation and activation of MK2. This inhibits p38MAPK/MK2-mediated inflammatory signaling pathway. This may result in the inhibition of the production of proinflammatory cytokines, including tumor necrosis factor-alpha (TNF-alpha), interleukin (IL)-1-alpha, IL-1-beta and IL-6.

1 2D Structure

Zunsemetinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-chloro-4-[(3,5-difluoropyridin-2-yl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methylpyridin-4-yl]-6-methylpyridin-2-one

2.1.2 InChI

InChI=1S/C25H22ClF2N5O3/c1-13-10-30-18(17-5-6-29-24(32-17)25(3,4)35)9-20(13)33-14(2)7-21(22(26)23(33)34)36-12-19-16(28)8-15(27)11-31-19/h5-11,35H,12H2,1-4H3

2.1.3 InChI Key

FQPQMJULRZINPV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C(=O)N1C2=CC(=NC=C2C)C3=NC(=NC=C3)C(C)(C)O)Cl)OCC4=C(C=C(C=N4)F)F

2.2 Other Identifiers

2.2.1 UNII

AX2VWG0ZCR

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ati-450

2. Zunsemetinib [inn]

3. Ati450

4. Cdd450

5. Zunsemetinib [usan]

6. Cdd-450

7. Ax2vwg0zcr

8. (1(2h),4'-bipyridin)-2-one, 3-chloro-4-((3,5-difluoro-2-pyridinyl)methoxy)-2'-(2-(1-hydroxy-1-methylethyl)-4-pyrimidinyl)-5',6-dimethyl-, (-)-

9. (p)-3-chloro-4-((3,5-difluoropyridin-2-yl)methoxy)-2'-(2-(2-hydroxypropan-2-yl)pyrimidin-4-yl)-5',6-dimethyl-2h-(1,4'-bipyridin)-2-one

10. 1640282-42-3

11. Unii-ax2vwg0zcr

12. Zunsemetinib [usan:inn]

13. Ati 450

14. Ati 450 [who-dd]

15. Chembl3704901

16. Schembl16279876

17. Gtpl11681

18. Bdbm175242

19. Ex-a6292

20. Who 11983

21. Hy-139553

22. Cs-0204147

23. Us9115089, 49

24. 1639791-42-6

25. 3-chloro-4-[(3,5-difluoropyridin-2-yl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methylpyridin-4-yl]-6-methylpyridin-2-one

2.4 Create Date

2014-12-22

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₂ClF₂N₅O₃
Molecular Weight	513.9 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	101
Heavy Atom Count	36
Formal Charge	0
Complexity	888
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