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Synopsis

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Chemistry

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Also known as: Azd6738, 1352226-88-0, Chembl4285417, Azd-6738, Imino-methyl-[1-[6-[(3r)-3-methylmorpholin-4-yl]-2-(1h-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-lambda6-sulfane, Bdbm50468001

Molecular Formula

C₂₀H₂₄N₆O₂S

Molecular Weight

412.5 g/mol

InChI Key

OHUHVTCQTUDPIJ-JYCIKRDWSA-N

Ceralasertib is an orally available morpholino-pyrimidine-based inhibitor of ataxia telangiectasia and rad3 related (ATR) kinase, with potential antineoplastic activity. Upon oral administration, Ceralasertib selectively inhibits ATR activity by blocking the downstream phosphorylation of the serine/threonine protein kinase CHK1. This prevents ATR-mediated signaling, and results in the inhibition of DNA damage checkpoint activation, disruption of DNA damage repair, and the induction of tumor cell apoptosis. In addition, AZD6738 sensitizes tumor cells to chemo- and radiotherapy. ATR, a serine/threonine protein kinase upregulated in a variety of cancer cell types, plays a key role in DNA repair, cell cycle progression and survival; it is activated by DNA damage caused during DNA replication-associated stress.

1 2D Structure

Ceralasertib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-6-sulfane

2.1.2 InChI

InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1

2.1.3 InChI Key

OHUHVTCQTUDPIJ-JYCIKRDWSA-N

2.1.4 Canonical SMILES

CC1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=N)(=O)C)C4=C5C=CNC5=NC=C4

2.1.5 Isomeric SMILES

C[C@@H]1COCCN1C2=NC(=NC(=C2)C3(CC3)[S@](=N)(=O)C)C4=C5C=CNC5=NC=C4

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 4-(4-(1-((s(r))-s-methylsulfonimidoyl)cyclopropyl)-6-((3r)-3-methyl-4-morpholinyl)-2-pyrimidinyl)-1h-pyrrolo(2,3-b)pyridine

2. Azd-6738

3. Azd6738

2.2.2 Depositor-Supplied Synonyms

1. Azd6738

2. 1352226-88-0

3. Chembl4285417

4. Azd-6738

5. Imino-methyl-[1-[6-[(3r)-3-methylmorpholin-4-yl]-2-(1h-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-lambda6-sulfane

6. Bdbm50468001

7. Bdbm60432

8. Azd 6738

9. Vjm

10. Ceralasertib (usan/inn)

11. Gtpl9390

12. Schembl9979340

13. Ex-a1101

14. Mfcd29472273

15. Nsc780249

16. Nsc800979

17. S7693

18. Akos032960475

19. Zinc143911816

20. Ccg-268794

21. Cs-5187

22. Nsc-780249

23. Nsc-800979

24. (r)-imino(methyl)(1-(6-((r)-3-methylmorpholino)-2-(1h-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl)cyclopropyl)-l6-sulfanone

25. Ac-32647

26. Hy-19323

27. A15794

28. D11787

29. J-690141

30. (2r)-n-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[(4-methylphenyl)sulfonyl]-2-piperidinecarboxamide

31. (r)-3-methyl-4-(6-(1-((r)-s-methylsulfonimidoyl)cyclopropyl)-2-(1h-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl)morpholine

32. (r)-imino(methyl)(1-{6-[(3r)-3-methylmorpholin-4-yl]-2-(1h-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl}cyclopropyl)-lambda6-sulfanone

33. 4-{4-[(3r)-3-methylmorpholin-4-yl]-6-[1-((r)-s-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1h-pyrrolo[2,3-b]pyridine

2.3 Create Date

2012-01-16

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₄N₆O₂S
Molecular Weight	412.5 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	412.16814520 g/mol
Monoisotopic Mass	412.16814520 g/mol
Topological Polar Surface Area	116 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	724
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

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