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CHEMISTRY
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DEVELOPMENTS

1 Drugs in Development

1 Drugs in Development

Synopsis

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Chemistry

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Also known as: M2698, 1379545-95-5, Msc2363318a, 0dxg50i4wd, Chembl4871106, M-2698

Molecular Formula

C₂₁H₁₉ClF₃N₅O

Molecular Weight

449.9 g/mol

InChI Key

HXAUJHZZPCBFPN-QGZVFWFLSA-N

FDA UNII

0DXG50I4WD

p70S6K/Akt Inhibitor M-2698 is an orally available inhibitor of the serine/threonine protein kinases ribosomal protein S6 Kinase (p70S6K) and Akt (protein kinase B), with potential antineoplastic activity. Upon administration, p70S6K/Akt inhibitor M-2698 binds to and inhibits the activity of p70S6K and Akt. This prevents the activation of the PI3K/Akt/p70S6K signaling pathway and inhibits tumor cell proliferation in cancer cells that have an overactivated PI3K/Akt/p70S6K signaling pathway. Constitutive activation and dysregulated signaling of the PI3K/Akt/p70S6K pathway are frequently associated with tumorigenesis of many tumor types; targeting multiple kinases in this pathway is more efficacious than targeting a single kinase.

1 2D Structure

Rupitasertib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide

2.1.2 InChI

InChI=1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/t17-/m1/s1

2.1.3 InChI Key

HXAUJHZZPCBFPN-QGZVFWFLSA-N

2.1.4 Canonical SMILES

C1CN(C1)CC(C2=CC(=C(C=C2)Cl)C(F)(F)F)NC3=NC=NC4=C3C=CC=C4C(=O)N

2.1.5 Isomeric SMILES

C1CN(C1)C[C@H](C2=CC(=C(C=C2)Cl)C(F)(F)F)NC3=NC=NC4=C3C=CC=C4C(=O)N

2.2 Other Identifiers

2.2.1 UNII

0DXG50I4WD

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-((s)-2-azetidin-1-yl-1-(4-chloro-3-trifluoromethyl-phenyl)ethylamino)quinazoline-8-carboxylic Acid Amide

2. M2698

2.3.2 Depositor-Supplied Synonyms

1. M2698

2. 1379545-95-5

3. Msc2363318a

4. 0dxg50i4wd

5. Chembl4871106

6. M-2698

7. Msc-2363318a

8. 1379545-95-5 (free Base)

9. (s)-4-((2-(azetidin-1-yl)-1-(4-chloro-3-(trifluoromethyl)phenyl)ethyl)amino)quinazoline-8-carboxamide

10. 4-({(1s)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide

11. 8-quinazolinecarboxamide, 4-(((1s)-2-(1-azetidinyl)-1-(4-chloro-3-(trifluoromethyl)phenyl)ethyl)amino)-

12. 4-[[(1s)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide

13. Unii-0dxg50i4wd

14. Schembl15262358

15. Bcp19488

16. Ex-a1187

17. Bdbm50574277

18. Nsc795142

19. Db15431

20. Nsc-795142

21. Ac-36831

22. Hy-100501

23. Cs-0019628

24. M2698(msc-2363318a)

25. M-2698;m 2698; Msc-2363318a; Msc 2363318a; Msc2363318a

26. 1sk

2.4 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₁₉ClF₃N₅O
Molecular Weight	449.9 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	449.1230224 g/mol
Monoisotopic Mass	449.1230224 g/mol
Topological Polar Surface Area	84.1 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	635
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