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Also known as: 1355612-71-3, Caficrestat, At-001, Caficrestat [usan], E8i3o45ddu, 2-[5-oxo-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-8-yl]acetic acid

Molecular Formula

C₁₇H₁₀F₃N₅O₃S

Molecular Weight

421.4 g/mol

InChI Key

YRGPAXAVTDMKDK-UHFFFAOYSA-N

FDA UNII

E8I3O45DDU

AT-001 is under investigation in clinical trial NCT03062384 (AT-001 for Long-term Preservation of Brain Health in Aging).

1 2D Structure

Caficrestat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[5-oxo-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-8-yl]acetic acid

2.1.2 InChI

InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27)

2.1.3 InChI Key

YRGPAXAVTDMKDK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C=C1C(F)(F)F)N=C(S2)CN3C(=O)C4=NC=CN=C4C(=N3)CC(=O)O

2.2 Other Identifiers

2.2.1 UNII

E8I3O45DDU

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (8-oxo-7-((5-(trifluoromethyl)-1,3-benzothiazol-2-yl)methyl)-7,8- Dihydropyrazino(2,3-d)pyridazin-5-yl)acetic Acid

2. 7,8-dihydro-8-oxo-7-((5-(trifluoromethyl)-2-benzothiazolyl)methyl)pyrazino(2,3-d)pyridazine-5-acetic Acid

3. At-001

4. At001

5. Caficrestat

2.3.2 Depositor-Supplied Synonyms

1. 1355612-71-3

2. Caficrestat

3. At-001

4. Caficrestat [usan]

5. E8i3o45ddu

6. 2-[5-oxo-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-8-yl]acetic Acid

7. 7,8-dihydro-8-oxo-7-((5-(trifluoromethyl)-2-benzothiazolyl)methyl)pyrazino(2,3-d)pyridazine-5-acetic Acid

8. Pyrazino(2,3-d)pyridazine-5-acetic Acid, 7,8-dihydro-8-oxo-7-((5-(trifluoromethyl)-2-benzothiazolyl)methyl)-

9. Pyrazino[2,3-d]pyridazine-5-acetic Acid, 7,8-dihydro-8-oxo-7-[[5-(trifluoromethyl)-2-benzothiazolyl]methyl]-

10. Caficrestat [inn]

11. Unii-e8i3o45ddu

12. Schembl359604

13. At 001 [who-dd]

14. Chembl4297455

15. Yrgpaxavtdmkdk-uhfffaoysa-n

16. At001

17. Ex-a4257

18. Who 11609

19. Akos030526447

20. Cs-5128

21. Db15121

22. Ncgc00484072-01

23. Hy-18967

24. Ms-27395

25. F85302

26. A927584

27. (8-oxo-7-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl)acetic Acid

28. 2-(8-oxo-7-((5-(trifluoromethyl)benzo(d)thiazol-2-yl)methyl)-7,8-dihydropyrazino(2,3-d)pyridazin-5-yl) Acetic Acid

29. 2-(8-oxo-7-((5-(trifluoromethyl)benzo[d]thiazol-2-yl)methyl)-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl)acetic Acid

2.4 Create Date

2012-02-27

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₀F₃N₅O₃S
Molecular Weight	421.4 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	137
Heavy Atom Count	29
Formal Charge	0
Complexity	706
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1