Govorestat

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Also known as: At-007, 2170729-29-8, Govorestat, At007, Govorestat [usan], 6jlq8k35kk

Molecular Formula

C₁₇H₁₀F₃N₃O₃S₂

Molecular Weight

425.4 g/mol

InChI Key

ORQGHAJIWGGFJK-UHFFFAOYSA-N

FDA UNII

6JLQ8K35KK

Gavorestat is under investigation in clinical trial NCT04902781 (Clinical Benefit, Safety, PK and PD Study of AT-007 in Pediatric Subjects With Classic Galactosemia).

1 2D Structure

Govorestat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid

2.1.2 InChI

InChI=1S/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25)

2.1.3 InChI Key

ORQGHAJIWGGFJK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

6JLQ8K35KK

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. At-007

2. 2170729-29-8

3. Govorestat

4. At007

5. Govorestat [usan]

6. 6jlq8k35kk

7. 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic Acid

8. Gavorestat

9. Govorestat [inn]

10. Unii-6jlq8k35kk

11. Chembl4650327

12. Schembl19747408

13. Ex-a3180

14. Mfcd32263046

15. Who 11608

16. Zb1621

17. Akos037649079

18. Ac-36354

19. Bs-16512

20. Hy-129586

21. Cs-0106794

22. D81255

23. (4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4- Dihydrothieno[3,4-d]pyridazin-1-yl)acetic Acid

24. Thieno[3,4-d]pyridazine-1-acetic Acid, 3,4-dihydro-4-oxo-3-[[5-(trifluoromethyl)-2-benzothiazolyl]methyl]-

2.4 Create Date

2018-01-29

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₀F₃N₃O₃S₂
Molecular Weight	425.4 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	425.01156802 g/mol
Monoisotopic Mass	425.01156802 g/mol
Topological Polar Surface Area	139 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	690
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