Also known as: 1876467-74-1, Bay-1895344, Bay 1895344, Bay1895344, Bay-1895344 hcl, 7n13ik9lnh

Molecular Formula

C₂₀H₂₁N₇O

Molecular Weight

375.4 g/mol

InChI Key

YBXRSCXGRPSTMW-CYBMUJFWSA-N

FDA UNII

7N13IK9LNH

Elimusertib is an orally available ataxia telangiectasia and Rad3-related (ATR)-specific kinase inhibitor, with potential antineoplastic activity. Upon oral administration, elimusertib selectively binds to and inhibits the activity of ATR, which prevents ATR-mediated signaling. This inhibits DNA damage checkpoint activation, disrupts DNA damage repair and induces apoptosis in ATR-overexpressing tumor cells. 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 cell survival.

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine

2.1.2 InChI

InChI=1S/C20H21N7O/c1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)/t13-/m1/s1

2.1.3 InChI Key

YBXRSCXGRPSTMW-CYBMUJFWSA-N

2.1.4 Canonical SMILES

CC1COCCN1C2=NC3=C(C=CN=C3C4=CC=NN4)C(=C2)C5=CC=NN5C

2.1.5 Isomeric SMILES

C[C@@H]1COCCN1C2=NC3=C(C=CN=C3C4=CC=NN4)C(=C2)C5=CC=NN5C

2.2 Other Identifiers

2.2.1 UNII

7N13IK9LNH

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (r)-3-methyl-4-(4-(1-methyl-1h-pyrazol-5-yl)-8-(1h-pyrazol-3-yl)-1,7-naphthyridin-2-yl)morpholine

2. Bay 1895344

2.3.2 Depositor-Supplied Synonyms

1. 1876467-74-1

2. Bay-1895344

3. Bay 1895344

4. Bay1895344

5. Bay-1895344 Hcl

6. 7n13ik9lnh

7. (r)-3-methyl-4-(4-(1-methyl-1h-pyrazol-5-yl)-8-(1h-pyrazol-3-yl)-1,7-naphthyridin-2-yl)morpholine

8. (3r)-3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1h-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine

9. (r)-3-methyl-4-(4-(1-methyl-1h-pyrazol-5-yl)-8-(1h-pyrazol-5-yl)-1,7-naphthyridin-2-yl)morpholine

10. Elimusertib [inn]

11. Unii-7n13ik9lnh

12. Elimusertib [who-dd]

13. Chembl4647810

14. Schembl17501318

15. Schembl21756640

16. Gtpl10354

17. Elimusertib (bay-1895344)

18. Ex-a1662

19. Nsc800525

20. Nsc817275

21. S9864

22. Nsc-800525

23. Nsc-817275

24. Ac-30337

25. Bb178556

26. Bs-15734

27. Hy-101566

28. Cs-0021722

29. A903444

30. 1,7-naphthyridine, 2-((3r)-3-methyl-4-morpholinyl)-4-(1-methyl-1h-pyrazol-5-yl)-8-(1h-pyrazol-3-yl)-

2.4 Create Date

2016-04-09

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₁N₇O
Molecular Weight	375.4 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	375.18075832 g/mol
Monoisotopic Mass	375.18075832 g/mol
Topological Polar Surface Area	84.8 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	537
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

BAY1895344

BAY1895344

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