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Also known as: Rp-3500, 2417489-10-0, Rp3500, Camonsertib [inn], Camonsertib [usan], Camonsertib (rp-3500)

Molecular Formula

C₂₁H₂₆N₆O₃

Molecular Weight

410.5 g/mol

InChI Key

YIHHYCIYAIVQKX-YNOVCBQDSA-N

FDA UNII

S1Z7Y5G56T

Camonsertib is an orally available inhibitor of ataxia telangiectasia and Rad3 related (ATR) kinase, with potential antineoplastic activity. Upon oral administration, camonsertib selectively targets and inhibits ATR activity and blocks the downstream phosphorylation of the serine/threonine protein kinase checkpoint kinase 1 (CHK1). This prevents ATR-mediated signaling, which results in the inhibition of DNA damage checkpoint activation, the disruption of DNA damage repair, and the induction of tumor cell apoptosis. 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

Camonsertib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,5S)-3-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[3,4-b]pyridin-4-yl]-8-oxabicyclo[3.2.1]octan-3-ol

2.1.2 InChI

InChI=1S/C21H26N6O3/c1-13-12-29-7-6-26(13)19-8-17(21(28)9-14-2-3-15(10-21)30-14)16-11-23-27(20(16)24-19)18-4-5-22-25-18/h4-5,8,11,13-15,28H,2-3,6-7,9-10,12H2,1H3,(H,22,25)/t13-,14-,15+,21?/m1/s1

2.1.3 InChI Key

YIHHYCIYAIVQKX-YNOVCBQDSA-N

2.1.4 Canonical SMILES

CC1COCCN1C2=NC3=C(C=NN3C4=CC=NN4)C(=C2)C5(CC6CCC(C5)O6)O

2.1.5 Isomeric SMILES

C[C@@H]1COCCN1C2=NC3=C(C=NN3C4=CC=NN4)C(=C2)C5(C[C@H]6CC[C@@H](C5)O6)O

2.2 Other Identifiers

2.2.1 UNII

S1Z7Y5G56T

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Rp-3500

2. 2417489-10-0

3. Rp3500

4. Camonsertib [inn]

5. Camonsertib [usan]

6. Camonsertib (rp-3500)

7. Atr Inhibitor 4;camonsertib

8. S1z7y5g56t

9. Chembl5095260

10. Schembl23515008

11. Schembl23515085

12. Gtpl12073

13. Rp 3500 [who-dd]

14. Rp 3500

15. 8-oxabicyclo[3.2.1]octan-3-ol, 3-[6-[(3r)-3-methyl-4-morpholinyl]-1-(1h-pyrazol-3-yl)-1h-pyrazolo[3,4-b]pyridin-4-yl]-, (3-endo)-

16. Ex-a6416

17. Nsc841442

18. Nsc-841442

19. Ms-27079

20. Cs-0226170

21. F83116

22. (1r, 5s)-3-[6-[(3r)-3-methylmorpholin-4-yl]-1-(1h-pyrazol-5-yl)pyrazolo[3, 4-b]pyridin-4-yl]-8-oxabicyclo[3.2.1]octan-3-ol

23. (1r,3r,5s)-3-{6-[(3r)-3-methylmorpholin-4-yl]-1-(1hpyrazol-3-yl)-1h-pyrazolo[3,4-b]pyridin-4-yl}-8-oxabicyclo[3.2.1]octan-3-ol

24. (1r,3r,5s)-3-6-[(3r)-3-methylmorpholin-4-yl]-1-(1hpyrazol-3-yl)-1h-pyrazolo[3,4-b]pyridin-4-yl-8-oxabicyclo[3.2.1]octan-3-ol

25. (1r,5s)-3-[6-[(3r)-3-methylmorpholin-4-yl]-1-(1h-pyrazol-5-yl)pyrazolo[3,4-b]pyridin-4-yl]-8-oxabicyclo[3.2.1]octan-3-ol

2.4 Create Date

2021-08-21

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₆N₆O₃
Molecular Weight	410.5 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	101
Heavy Atom Count	30
Formal Charge	0
Complexity	628
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1