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CHEMISTRY
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Chemistry

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Also known as: Tak-659, 1312691-33-0, Tak-659 free base, Mivavotinib [usan], Tak-659f, Tak659

Molecular Formula

C₁₇H₂₁FN₆O

Molecular Weight

344.4 g/mol

InChI Key

MJHOMTRKVMKCNE-NWDGAFQWSA-N

FDA UNII

8QR88H79VX

Mivavotinib is an inhibitor of spleen tyrosine kinase (syk), with potential anti-inflammatory, immunomodulating, and antineoplastic activities. Upon administration, mivavotinib may inhibit the activity of syk, which abrogates downstream B-cell receptor (BCR) signaling and leads to an inhibition of B-cell activation, chemotaxis, adhesion and proliferation. Syk, a BCR-associated non-receptor tyrosine kinase that mediates diverse cellular responses, including proliferation, differentiation, and phagocytosis, is expressed in hematopoietic tissues and is often overexpressed in hematopoietic malignancies.

1 2D Structure

Mivavotinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

2.1.2 InChI

InChI=1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/t11-,12+/m0/s1

2.1.3 InChI Key

MJHOMTRKVMKCNE-NWDGAFQWSA-N

2.1.4 Canonical SMILES

CN1C=C(C=N1)C2=NC(=C(C3=C2C(=O)NC3)F)NC4CCCCC4N

2.1.5 Isomeric SMILES

CN1C=C(C=N1)C2=NC(=C(C3=C2C(=O)NC3)F)N[C@@H]4CCCC[C@@H]4N

2.2 Other Identifiers

2.2.1 UNII

8QR88H79VX

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Tak-659

2.3.2 Depositor-Supplied Synonyms

1. Tak-659

2. 1312691-33-0

3. Tak-659 Free Base

4. Mivavotinib [usan]

5. Tak-659f

6. Tak659

7. 8qr88h79vx

8. Chembl3979920

9. 6-[[(1r,2s)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

10. 3h-pyrrolo(3,4-c)pyridin-3-one, 6-(((1r,2s)-2-aminocyclohexyl)amino)-7-fluoro-1,2-dihydro-4-(1-methyl-1h-pyrazol-4-yl)-

11. 3h-pyrrolo[3,4-c]pyridin-3-one, 6-[[(1r,2s)-2-aminocyclohexyl]amino]-7-fluoro-1,2-dihydro-4-(1-methyl-1h-pyrazol-4-yl)-

12. 6-(((1r,2s)-2-aminocyclohexyl)amino)-7-fluoro-4-(1-methyl-1h-pyrazol-4-yl)-1,2-dihydro-3h-pyrrolo[3,4-c]pyridin-3-one

13. 6-((1r,2s)-2-aminocyclohexylamino)-7-fluoro-4-(1-methyl-1h-pyrazol-4-yl)-1h-pyrrolo(3,4-c)pyridin-3(2h)-one

14. 6-((1r,2s)-2-aminocyclohexylamino)-7-fluoro-4-(1-methyl-1h-pyrazol-4-yl)-1h-pyrrolo[3,4-c]pyridin-3(2h)-one

15. 6-{[(1r,2s)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-methyl-1h-pyrazol-4-yl)-1,2-dihydro-3h-pyrrolo[3,4-c]pyridin-3-one

16. Mivavotinib [inn]

17. Mivavotinib (usan/inn)

18. Tak659 2hcl

19. Unii-8qr88h79vx

20. Mivavotinib [who-dd]

21. Tak-659 2hcl

22. Gtpl9600

23. Schembl1987799

24. Tak-659 Free Base(mivavotinib)

25. Bcp28883

26. Ex-a1401

27. Bdbm50204290

28. Cb-659

29. Nsc791967

30. Nsc791968

31. Who 10836

32. Nsc-791967

33. Nsc-791968

34. Compound 3b [pmid: 27839918]

35. Ac-35463

36. Hy-100867

37. Cs-0020533

38. D11789

39. 1312691-41-0

40. Cis-6-(2-aminocyclohexylamino)-7-fluoro-4-(1-methyl-1h-pyrazol-4-yl)-1h-pyrrolo[3,4-c]pyridin-3(2h)-one

2.4 Create Date

2011-07-25

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₁FN₆O
Molecular Weight	344.4 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	344.17608748 g/mol
Monoisotopic Mass	344.17608748 g/mol
Topological Polar Surface Area	97.9 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	508
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1