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Lubeluzole

Lubeluzole

Synopsis, Chemistry

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Also known as: Prosynap, 144665-07-6, R-87926, Chembl281724, V2sib71583, (2s)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol

Molecular Formula

C₂₂H₂₅F₂N₃O₂S

Molecular Weight

433.5 g/mol

InChI Key

OZFSWVOEXHGDES-INIZCTEOSA-N

FDA UNII

V2SIB71583

1 2D Structure

Lubeluzole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol

2.1.2 InChI

InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3/t16-/m0/s1

2.1.3 InChI Key

OZFSWVOEXHGDES-INIZCTEOSA-N

2.1.4 Canonical SMILES

CN(C1CCN(CC1)CC(COC2=CC(=C(C=C2)F)F)O)C3=NC4=CC=CC=C4S3

2.1.5 Isomeric SMILES

CN(C1CCN(CC1)C[C@@H](COC2=CC(=C(C=C2)F)F)O)C3=NC4=CC=CC=C4S3

2.2 Other Identifiers

2.2.1 UNII

V2SIB71583

2.3 Synonyms

2.3.1 MeSH Synonyms

1. R-91154

2.3.2 Depositor-Supplied Synonyms

1. Prosynap

2. 144665-07-6

3. R-87926

4. Chembl281724

5. V2sib71583

6. (2s)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol

7. (s)-1-(4-(benzo[d]thiazol-2-yl(methyl)amino)piperidin-1-yl)-3-(3,4-difluorophenoxy)propan-2-ol

8. Lubeluzole [inn]

9. Lubeluzol

10. Lubeluzole [usan:inn:ban]

11. Unii-v2sib71583

12. Prosynap (tn)

13. R 87926

14. Lubeluzole [mi]

15. Lubeluzole Dihydrochloride

16. Lubeluzole (usan/inn)

17. Lubeluzole [usan]

18. Lubeluzole [mart.]

19. Lubeluzole [who-dd]

20. Schembl159725

21. Dtxsid60162779

22. Chebi:135703

23. Bdbm50066066

24. Jk-8792

25. Ncgc00487398-02

26. (+)-(s)-4-(2-benzothiazolylmethylamino)-alpha-((3,4-difluorophenoxy)methyl)-1-piperidineethanol

27. 1-piperidineethanol, 4-(2-benzothiazolylmethylamino)-alpha-((3,4-difluorophenoxy)methyl)-, (s)-

28. Hy-105084

29. Cs-0024938

30. D04789

31. Q6695177

32. (+)-(s)-4-(2-benzothiazolylmethylamino)-.alpha.-((3,4-difluorophenoxy)methyl)-1-piperidineethanol

33. (2s)-1-[4-(1,3-benzothiazol-2-yl-methylamino)piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol

34. (s)-1-[4-(benzothiazol-2-yl-methyl-amino)-piperidin-1-yl]-3-(3,4-difluoro-phenoxy)-propan-2-ol

35. 1-[4-(benzothiazol-2-yl-methyl-amino)-piperidin-1-yl]-3-(3,4-difluoro-phenoxy)-propan-2-ol(lubeluzole)

36. 1-piperidineethanol, 4-(2-benzothiazolylmethylamino)-.alpha.-((3,4-difluorophenoxy)methyl)-, (s)-

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₅F₂N₃O₂S
Molecular Weight	433.5 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	433.16355455 g/mol
Monoisotopic Mass	433.16355455 g/mol
Topological Polar Surface Area	77.1 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	541
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Cardiovascular Agents

Agents that affect the rate or intensity of cardiac contraction, blood vessel diameter, or blood volume. (See all compounds classified as Cardiovascular Agents.)

Neuroprotective Agents

Drugs intended to prevent damage to the brain or spinal cord from ischemia, stroke, convulsions, or trauma. Some must be administered before the event, but others may be effective for some time after. They act by a variety of mechanisms, but often directly or indirectly minimize the damage produced by endogenous excitatory amino acids. (See all compounds classified as Neuroprotective Agents.)