GB0139

Synopsis, Chemistry

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Also known as: Td-139, Td139, 1450824-22-2, Td 139, Olitigaltin, Gb0139

Molecular Formula

C₂₈H₃₀F₂N₆O₈S

Molecular Weight

648.6 g/mol

InChI Key

YGIDGBAHDZEYMT-MQFIMZJJSA-N

FDA UNII

60Y0GUO72B

Olitigaltin is an inhaled, small molecule inhibitor of galectin-3 (Gal-3), with potential anti-fibrotic activity. Upon administration, olitigaltin inhibits the activity of Gal-3. This may prevent the activation of alveolar macrophages and fibroblasts, and the resulting fibrosis in the lungs. Gal-3, a beta-galactoside-binding lectin, is expressed in multiple cell types including macrophages, fibroblasts, activated T-lymphocytes and epithelial cells. It is upregulated in fibrotic lung diseases including idiopathic pulmonary fibrosis (IPF) and interstitial pneumonia associated with collagen vascular disease (CVD-IP), and plays an important role in fibrosis in multiple organs. It is also often dysregulated in cancers, and may play a role in angiogenesis, cell proliferation and cell survival.

1 2D Structure

GB0139

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

2.1.2 InChI

InChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1

2.1.3 InChI Key

YGIDGBAHDZEYMT-MQFIMZJJSA-N

2.1.4 Canonical SMILES

C1=CC(=CC(=C1)F)C2=CN(N=N2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)N5C=C(N=N5)C6=CC(=CC=C6)F)O)CO)O

2.1.5 Isomeric SMILES

C1=CC(=CC(=C1)F)C2=CN(N=N2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)N5C=C(N=N5)C6=CC(=CC=C6)F)O)CO)O

2.2 Other Identifiers

2.2.1 UNII

60Y0GUO72B

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Gb 0139

2. Gb-0139

3. Gb0139

4. Td-139

2.3.2 Depositor-Supplied Synonyms

1. Td-139

2. Td139

3. 1450824-22-2

4. Td 139

5. Olitigaltin

6. Gb0139

7. Olitigaltin [usan]

8. Gb-0139

9. 60y0guo72b

10. (2s,3r,4s,5r,6r)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2s,3r,4s,5r,6r)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

11. (2r,2'r,3r,3'r,4s,4's,5r,5'r,6s,6's)-6,6'-thiobis(4-(4-(3-fluorophenyl)-1h-1,2,3-triazol-1-yl)-2-(hydroxymethyl)tetrahydro-2h-pyran-3,5-diol)

12. Unii-60y0guo72b

13. Td2

14. Olitigaltin [inn]

15. Gal-3 Inhibitor Gb0139

16. Galectin-3 Inhibitor Gb0139

17. Chembl4297442

18. Schembl15657269

19. Td 139 [who-dd]

20. Gtpl12148

21. Ex-a1688

22. Who 12032

23. Zinc208938373

24. Cs-6265

25. Db12895

26. Gb 0139

27. Ac-35516

28. Beta-d-galactopyranoside, 3-deoxy-3-(4-(3-fluorophenyl)-1h-1,2,3-triazol-1-yl)-beta-d-galactopyranosyl 3-deoxy-3-(4-(3-fluorophenyl)-1h-1,2,3-triazol-1-yl)-1-thio-

29. Bs-15429

30. Bt173009

31. Hy-19940

32. C72753

33. A857944

34. Q27263259

35. Bis-(3-deoxy-3-(3-fluorophenyl-1h-1,2,3-triazol-1-yl)-beta-d-galactopyranosyl)-sulfane

36. .beta.-d-galactopyranoside, 3-deoxy-3-(4-(3-fluorophenyl)-1h-1,2,3-triazol-1-yl)-.beta.-d-galactopyranosyl 3-deoxy-3-(4-(3-fluorophenyl)-1h-1,2,3-triazol-1-yl)-1-thio-

37. 3,3'-dideoxy-3,3'-bis-(4-(3-fluorophenyl)-1h-1,2,3-triazol-1-yl)-1,1'-sulfanediyl-di-.beta.- D-galactopyranoside

38. Bis(3-deoxy-3-(3-fluorophenyl-1h-1,2,3-triazol-1-yl)-.beta.-d-galactopyranosyl)sulfane

2.4 Create Date

2014-05-26

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₀F₂N₆O₈S
Molecular Weight	648.6 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	8
Exact Mass	648.18138943 g/mol
Monoisotopic Mass	648.18138943 g/mol
Topological Polar Surface Area	227 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	903
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1