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Also known as: 2383086-06-2, Bgb-11417, Bgb11417, 30r67u9kys, Bgb 11417, N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2s)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1h-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

Molecular Formula

C₄₉H₅₉N₇O₇S

Molecular Weight

890.1 g/mol

InChI Key

ZQTKOYMWCCSKON-HCWAPQBJSA-N

FDA UNII

30R67U9KYS

SONROTOCLAX is a small molecule drug with a maximum clinical trial phase of II (across all indications) and has 5 investigational indications.

1 2D Structure

Sonrotoclax

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

2.1.2 InChI

InChI=1S/C49H59N7O7S/c1-32(2)39-7-4-5-8-40(39)43-9-6-22-55(43)36-28-49(29-36)19-23-54(24-20-49)35-10-12-41(45(26-35)63-37-25-34-16-21-50-46(34)52-31-37)47(57)53-64(61,62)38-11-13-42(44(27-38)56(59)60)51-30-33-14-17-48(3,58)18-15-33/h4-5,7-8,10-13,16,21,25-27,31-33,36,43,51,58H,6,9,14-15,17-20,22-24,28-30H2,1-3H3,(H,50,52)(H,53,57)/t33?,43-,48?/m0/s1

2.1.3 InChI Key

ZQTKOYMWCCSKON-HCWAPQBJSA-N

2.2 Other Identifiers

2.2.1 UNII

30R67U9KYS

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2383086-06-2

2. Bgb-11417

3. Bgb11417

4. 30r67u9kys

5. Bgb 11417

6. N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2s)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1h-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

7. 98i

8. Sonrotoclax [inn]

9. Sonrotoclax [who-dd]

10. Sonrotoclax (usan/inn)

11. Sonrotoclax [usan]

12. Orb1982765

13. Chembl5314951

14. Chembl5560668

15. Schembl23457665

16. Schembl24774450

17. Schembl30658625

18. Gtpl13354

19. Bdbm567682

20. Bdbm567800

21. Glxc-27922

22. Ex-a8026

23. Us11420968, Example F43

24. Us11420968, Example F48

25. Bdbm50636456

26. Nsc856894

27. At48034

28. Nsc-856894

29. Compound 12e [pmid: 38695063]

30. Da-58000

31. Hy-148026

32. Cs-0572444

33. D12883

34. 2-((1h-pyrrolo[2,3-b]pyridin-5-yl)oxy)-n-((4-((((1r,4r)-4-hydroxy-4-methylcyclohexyl)methyl)amino)-3-nitrophenyl)sulfonyl)-4-(2-((s)-2-(2-isopropylphenyl)pyrrolidin-1-yl)-7-azaspiro[3.5]nonan-7-yl)benzamide

35. 2-((1h-pyrrolo[2,3-b]pyridin-5-yl)oxy)-n-((4-(((trans-4-hydroxy-4-methylcyclohexyl)methyl)amino)-3-nitrophenyl)sulfonyl)-4-(2-((s)-2-(2-isopropylphenyl)pyrrolidin-1-yl)-7-azaspiro[3.5]nonan-7-yl)benzamide

36. Benzamide, N-[[4-[[(trans-4-hydroxy-4-methylcyclohexyl)methyl]amino]-3-nitrophenyl]sulfonyl]-4-[2-[(2s)-2-[2-(1-methylethyl)phenyl]-1-pyrrolidinyl]-7-azaspiro[3.5]non-7-yl]-2-(1h-pyrrolo[2,3-b]pyridin-5-yloxy)-

37. N-(4-{[(trans-4-hydroxy-4-methylcyclohexyl)methyl]amino}-3-nitrobenzene-1-sulfonyl)-4-(2-{(2s)-2-[2-(propan-2-yl)phenyl]pyrrolidin-1-yl}-7-azaspiro[3.5]nonan-7-yl)-2-[(1h-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide

38. N-[[4-[[(trans-4-hydroxy-4-methylcyclohexyl)methyl]amino]-3-nitrophenyl]sulfonyl]-4-[2-[(2s)-2-[2-(1-methylethyl)phenyl]-1-pyrrolidinyl]-7-azaspiro[3.5]non-7-yl]-2-(1h-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

2.4 Create Date

2020-08-12

3 Chemical and Physical Properties

Molecular Formula	C₄₉H₅₉N₇O₇S
Molecular Weight	890.1 g/mol
XLogP3	9.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	12
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	194
Heavy Atom Count	64
Formal Charge	0
Complexity	1700
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

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