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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: Sr9009, 1379686-30-2, Sr-9009, Sr 9009, Stenabolic (sr9009), X5dca09n30

Molecular Formula

C₂₀H₂₄ClN₃O₄S

Molecular Weight

437.9 g/mol

InChI Key

MMJJNHOIVCGAAP-UHFFFAOYSA-N

FDA UNII

X5DCA09N30

SR-9009 is a REV-ERB agonist. SR-9011 has been demonstrated that it is specifically lethal to cancer cells and oncogene-induced senescent cells, including melanocytic naevi, and has no effect on the viability of normal cells or tissues.

1 2D Structure

SR9009

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate

2.1.2 InChI

InChI=1S/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3

2.1.3 InChI Key

MMJJNHOIVCGAAP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)N1CCC(C1)CN(CC2=CC=C(C=C2)Cl)CC3=CC=C(S3)[N+](=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

X5DCA09N30

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Sr9009

2.3.2 Depositor-Supplied Synonyms

1. Sr9009

2. 1379686-30-2

3. Sr-9009

4. Sr 9009

5. Stenabolic (sr9009)

6. X5dca09n30

7. Chembl1961796

8. 1-pyrrolidinecarboxylic Acid, 3-((((4-chlorophenyl)methyl)((5-nitro-2-thienyl)methyl)amino)methyl)-, Ethyl Ester

9. Stenabolic

10. 1-pyrrolidinecarboxylic Acid, 3-[[[(4-chlorophenyl)methyl][(5-nitro-2-thienyl)methyl]amino]methyl]-, Ethyl Ester

11. Rev-erb Agonist Ii

12. Unii-x5dca09n30

13. Gtpl8901

14. Ex-a726

15. Sr 9009 [who-dd]

16. Dtxsid901045515

17. Bcp16215

18. Bdbm50366238

19. Mfcd29472236

20. Nsc810521

21. S8692

22. Akos027470307

23. Ccg-269102

24. Cs-4669

25. Db14013

26. Nsc-810521

27. Sb19006

28. Ncgc00384202-01

29. Ac-30219

30. As-55859

31. Hy-16989

32. A886340

33. J-690150

34. Q15410184

35. Ethyl 3-(4-chlorobenzyl)((5-nitrothiophen-2-yl)methylaminomethyl)pyrrolidine-1-carboxylate

36. N'-[(1e)-1-(5-chloro-2-hydroxyphenyl)ethylidene]-3-(4-morpholinylsulfonyl)benzohydrazide

37. Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitro-2-thienyl)methyl]amino]methyl]pyrrolidine-1-carboxylate

38. Ethyl 3-[[[(4-chlorophenyl)methyl][(5-nitro-2-thienyl)methyl]amino]methyl]-1-pyrrolidinecarboxylate

2.4 Create Date

2012-07-25

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₄ClN₃O₄S
Molecular Weight	437.9 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	437.1176051 g/mol
Monoisotopic Mass	437.1176051 g/mol
Topological Polar Surface Area	107 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	556
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1