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1 Drugs in Development

1 Drugs in Development

Synopsis

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Also known as: 175013-84-0, Sb-220453, Sb 220453, Tonabersate, Tonabersat [inn:ban], Unii-2xd9773zmn

Molecular Formula

C₂₀H₁₉ClFNO₄

Molecular Weight

391.8 g/mol

InChI Key

XLIIRNOPGJTBJD-ROUUACIJSA-N

FDA UNII

2XD9773ZMN

TONABERSAT is a small molecule drug with a maximum clinical trial phase of II (across all indications) and has 2 investigational indications.

1 2D Structure

Tonabersat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(3S,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chloro-4-fluorobenzamide

2.1.2 InChI

InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18-/m0/s1

2.1.3 InChI Key

XLIIRNOPGJTBJD-ROUUACIJSA-N

2.2 Other Identifiers

2.2.1 UNII

2XD9773ZMN

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 6-acetyl-4-(3-chloro-4-fluorobenzoylamino)-3,4-dihydro-2,2-dimethyl-2h-benzo(b)pyran-3-ol

2. Sb 220453

3. Sb-220453

2.3.2 Depositor-Supplied Synonyms

1. 175013-84-0

2. Sb-220453

3. Sb 220453

4. Tonabersate

5. Tonabersat [inn:ban]

6. Unii-2xd9773zmn

7. 2xd9773zmn

8. Tonabersat [inn]

9. N-((3s,4s)-6-acetyl-3-hydroxy-2,2-dimethylchroman-4-yl)-3-chloro-4-fluorobenzamide

10. Tonabersat [who-dd]

11. N-[(3s,4s)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chloro-4-fluorobenzamide

12. Benzamide, N-[(3s,4s)-6-acetyl-3,4-dihydro-3-hydroxy-2,2-dimethyl-2h-1-benzopyran-4-yl]-3-chloro-4-fluoro-

13. Dtxsid40169923

14. 6-acetyl-4-(3-chloro-4-fluorobenzoylamino)-3,4-dihydro-2,2-dimethyl-2h-benzo(b)pyran-3-ol

15. 2h-benzo(b)pyran-3-ol, 6-acetyl-4-(3-chloro-4-fluorobenzoylamino)-3,4-dihydro-2,2-dimethyl-

16. N-[(3s,4s)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydro-2h-1-benzopyran-4-yl]-3-chloro-4-fluorobenzamide

17. Usl-260

18. Tonabersatum

19. N-((3s,4s)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydro-2h-1-benzopyran-4-yl)-3-chloro-4-fluorobenzamide

20. N-[(3s,4s)-6-acetyl-3,4-dihydro-3-hydroxy-2,2-dimethyl-2h-1-benzopyran-4-yl]-3-chloro-4-fluoro-benzamide

21. Chembl318191

22. Schembl5917016

23. Dtxcid9092414

24. Tonabersat, >=98% (hplc)

25. Xliirnopgjtbjd-rouuacijsa-n

26. Ex-a11063

27. Mfcd00944458

28. Akos015994581

29. Cs-0676

30. Db06578

31. Es-0039

32. Ncgc00379030-01

33. Hy-15204

34. Sb220453

35. Db-371002

36. Ns00069336

37. Brd-k36970462-001-01-6

38. Q27255763

39. (3s,4s)-6-acetyl-4-(3-chloro-4-fluorobenzamido)-3,4-dihydro-2,2-dimethyl-3-hydroxy-2h-1-benzopyran

40. (3s-cis)-n-(6-acetyl-3,4-dihydro-3-hydroxy-2,2 -(dimethyl-d6)-2h-1-benzopyran-4-yl)-3-chloro-4-fluorobenzamide

2.4 Create Date

2006-07-28

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₉ClFNO₄
Molecular Weight	391.8 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	75.6
Heavy Atom Count	27
Formal Charge	0
Complexity	586
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Drug Indication

Investigated for use/treatment in migraine and cluster headaches.

Drugs in Development

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