ATG-017

Synopsis, Chemistry

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Also known as: Azd-0364, Azd0364, 2097416-76-5, Vo9kx45qiq, Chembl4482864, (6r)-7-[(3,4-difluorophenyl)methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one

Molecular Formula

C₂₄H₂₄F₂N₈O₂

Molecular Weight

494.5 g/mol

InChI Key

HVIGNZUDBVLTLU-MRXNPFEDSA-N

FDA UNII

VO9KX45QIQ

Tizaterkib is an orally bioavailable inhibitor of the extracellular signal-regulated kinases 1 (ERK1) and 2 (ERK2), with potential antineoplastic activity. Upon oral administration, tizaterkib specifically targets, binds to and inhibits the activity of the serine/threonine-protein kinases ERK1 and ERK2, thereby preventing the phosphorylation of ERK1/2 substrates and the activation of mitogen-activated protein kinase (MAPK)/ERK-mediated signal transduction pathways. This results in the inhibition of ERK-dependent proliferation and survival of tumor cells. The MAPK/ERK pathway, also known as the RAS/RAF/MEK/ERK pathway, is hyperactivated in a variety of tumor cell types due to mutations in upstream targets. It plays a key role in the proliferation, differentiation and survival of tumor cells.

1 2D Structure

ATG-017

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R)-7-[(3,4-difluorophenyl)methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one

2.1.2 InChI

InChI=1S/C24H24F2N8O2/c1-14-9-27-24(30-20-6-7-28-32(20)2)31-21(14)19-12-33-11-16(13-36-3)34(23(35)22(33)29-19)10-15-4-5-17(25)18(26)8-15/h4-9,12,16H,10-11,13H2,1-3H3,(H,27,30,31)/t16-/m1/s1

2.1.3 InChI Key

HVIGNZUDBVLTLU-MRXNPFEDSA-N

2.1.4 Canonical SMILES

CC1=CN=C(N=C1C2=CN3CC(N(C(=O)C3=N2)CC4=CC(=C(C=C4)F)F)COC)NC5=CC=NN5C

2.1.5 Isomeric SMILES

CC1=CN=C(N=C1C2=CN3C[C@@H](N(C(=O)C3=N2)CC4=CC(=C(C=C4)F)F)COC)NC5=CC=NN5C

2.2 Other Identifiers

2.2.1 UNII

VO9KX45QIQ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (6r)-7-(3,4-difluorobenzyl)-6-(methoxymethyl)-2-(5-methyl-2-((1-methyl-1h-pyrazol-5-yl)amino)-4-pyrimidinyl)-6,7-dihydroimidazo(1,2-a)pyrazin-8(5h)-one

2. Azd-0364

3. Azd0364

4. Imidazo(1,2-a)pyrazin-8(5h)-one, 7-((3,4-difluorophenyl)methyl)-6,7-dihydro-6-(methoxymethyl)-2-(5-methyl-2-((1-methyl-1h-pyrazol-5-yl)amino)-4-pyrimidinyl)-, (6r)-

2.3.2 Depositor-Supplied Synonyms

1. Azd-0364

2. Azd0364

3. 2097416-76-5

4. Vo9kx45qiq

5. Chembl4482864

6. (6r)-7-[(3,4-difluorophenyl)methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one

7. (r)-7-(3,4-difluorobenzyl)-6-(methoxymethyl)-2-(5-methyl-2-((1-methyl-1h-pyrazol-5-yl)amino)pyrimidin-4-yl)-6,7-dihydroimidazo[1,2-a]pyrazin-8(5h)-one

8. (6~{r})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one

9. (r)-7-(3,4-difluorobenzyl)-6-(methoxymethyl)-2-(5-methyl-2-((1-methyl-1h-pyrazol-5-yl)amino)pyrimidin-4-yl)-6,7-dihydroimidazo(1,2-a)pyrazin-8(5h)-one

10. Tizaterkib [inn]

11. Unii-vo9kx45qiq

12. Schembl18839079

13. Gtpl11674

14. Atg-017

15. Amy14750

16. Azd 0364

17. Bcp29508

18. Ex-a1812

19. Bdbm50505988

20. Mfcd31631580

21. Nsc808790

22. S8708

23. Akos037648851

24. Azd0364; Azd 0364

25. At10135

26. Azd0364 Pound Atg-017 Pound(c)

27. Nsc-808790

28. Ac-36188

29. Ba166426

30. Bs-15828

31. Hy-111483

32. Cs-0042190

33. Q50825500

34. Lhz

2.4 Create Date

2017-08-04

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₄F₂N₈O₂
Molecular Weight	494.5 g/mol
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	494.19902836 g/mol
Monoisotopic Mass	494.19902836 g/mol
Topological Polar Surface Area	103 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	768
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1