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Also known as: Cpi-613, 95809-78-2, Devimistat, Cpi 613, 6,8-bis(benzylsulfanyl)octanoic acid, Mls006010202

Molecular Formula

C₂₂H₂₈O₂S₂

Molecular Weight

388.6 g/mol

InChI Key

ZYRLHJIMTROTBO-UHFFFAOYSA-N

FDA UNII

E76113IR49

Devimistat is a racemic mixture of the enantiomers of a synthetic alpha-lipoic lipoic acid analogue with potential chemopreventive and antineoplastic activities. Although the exact mechanism of action is unknown, devimistat has been shown to inhibit metabolic and regulatory processes required for cell growth in solid tumors. Both enantiomers in the racemic mixture exhibit antineoplastic activity.

1 2D Structure

Devimistat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6,8-bis(benzylsulfanyl)octanoic acid

2.1.2 InChI

InChI=1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)

2.1.3 InChI Key

ZYRLHJIMTROTBO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CSCCC(CCCCC(=O)O)SCC2=CC=CC=C2

2.2 Other Identifiers

2.2.1 UNII

E76113IR49

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cpi 613

2. Cpi-613

3. Cpi613

4. Devimistat

2.3.2 Depositor-Supplied Synonyms

1. Cpi-613

2. 95809-78-2

3. Devimistat

4. Cpi 613

5. 6,8-bis(benzylsulfanyl)octanoic Acid

6. Mls006010202

7. Cpi613

8. Schembl1062218

9. Mfcd22420826

10. E76113ir49

11. 6,8-bis[(phenylmethyl)thio]octanoic Acid

12. Octanoic Acid, 6,8-bis((phenylmethyl)thio)-

13. Octanoic Acid, 6,8-bis[(phenylmethyl)thio]-

14. Unii-e76113ir49

15. Devimistat [inn]

16. Devimistat [who-dd]

17. 6,8-bis(benzylthio)octanoicacid

18. Chembl3186849

19. Dtxsid70914807

20. Hms3656l06

21. Hms3873f13

22. 6,8-bis(benzylthio)-octanoic Acid

23. Bcp04663

24. Ex-a2043

25. Nsc766888

26. S2776

27. Akos025142095

28. Bcp9000552

29. Ccg-268505

30. Cs-0961

31. Db12109

32. Nsc-766888

33. Ncgc00344764-01

34. Ac-32929

35. As-16613

36. Hy-15453

37. Smr004701300

38. Sy234319

39. Bcp0726000030

40. 6,8-bis-benzylsulfanyl-octanoic Acid

41. Sw220297-1

42. (+/-)-6,8-bis(benzylthio)octanoic Acid

43. 6,8-bis(benzylthio)octanoic Acid, (+/-)-

44. J-518174

45. 6,8-bis(benzylthio)-octanoic Acid, >=98% (hplc)

46. Q27276958

47. Rac-(6r)-6,8-bis(benzylsulfanyl)octanoic Acid

2.4 Create Date

2008-04-28

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₈O₂S₂
Molecular Weight	388.6 g/mol
XLogP3	5.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	13
Exact Mass	388.15307248 g/mol
Monoisotopic Mass	388.15307248 g/mol
Topological Polar Surface Area	87.9 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	363
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