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Chemistry

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Also known as: Lxs196, Lxs-196, 1874276-76-2, Nvp-lxs196, Nvp-lxs-196, Ide196

Molecular Formula

C₂₂H₂₃F₃N₈O

Molecular Weight

472.5 g/mol

InChI Key

XXJXHXJWQSCNPX-UHFFFAOYSA-N

FDA UNII

E0YF0M8O09

Darovasertib is an orally available protein kinase C (PKC) inhibitor with potential immunosuppressive and antineoplastic activities. Upon oral administration, darovasertib inds to and inhibits PKC, which prevents the activation of PKC-mediated signaling pathways. This may lead to the induction of cell cycle arrest and apoptosis in susceptible tumor cells. PKC, a serine/threonine protein kinase overexpressed in certain types of cancer cells, is involved in tumor cell differentiation, proliferation, invasion and survival.

1 2D Structure

Darovasertib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide

2.1.2 InChI

InChI=1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34)

2.1.3 InChI Key

XXJXHXJWQSCNPX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(CCN(CC1)C2=C(N=CC=C2)NC(=O)C3=NC(=CN=C3N)C4=C(C=CC=N4)C(F)(F)F)N

2.2 Other Identifiers

2.2.1 UNII

E0YF0M8O09

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Lxs196

2. Lxs-196

3. 1874276-76-2

4. Nvp-lxs196

5. Nvp-lxs-196

6. Ide196

7. Ide-196

8. Darovasertib [usan]

9. E0yf0m8o09

10. 3-amino-n-(3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl)-6-(3-(trifluoromethyl)pyridin-2-yl)pyrazine-2-carboxamide

11. 3-amino-n-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide

12. 2-pyrazinecarboxamide, 3-amino-n-(3-(4-amino-4-methyl-1-piperidinyl)-2-pyridinyl)-6-(3-(trifluoromethyl)-2-pyridinyl)-

13. Darovasertib [inn]

14. Unii-e0yf0m8o09

15. Darovasertib [who-dd]

16. Chembl3982723

17. Schembl17506262

18. Gtpl11186

19. Bdbm251460

20. Bcp20781

21. Ex-a2690

22. Zzc27676

23. Nsc800030

24. S6723

25. Zb1591

26. Zinc584641445

27. Cs-7529

28. Nsc-800030

29. Example 9 [wo2016020864a1]

30. Ac-36337

31. Ws-01966

32. Hy-101569

33. D85524

34. Us9452998, 9

35. Q29213686

2.4 Create Date

2016-04-09

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₃F₃N₈O
Molecular Weight	472.5 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Exact Mass	472.19469187 g/mol
Monoisotopic Mass	472.19469187 g/mol
Topological Polar Surface Area	136 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	702
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