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Chemistry

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Also known as: Apx001, 2091769-17-2, Fosmanogepix [inn], Fosmanogepix [usan], Apx-001, 1xq871489p

Molecular Formula

C₂₂H₂₁N₄O₆P

Molecular Weight

468.4 g/mol

InChI Key

JQONJQKKVAHONF-UHFFFAOYSA-N

FDA UNII

1XQ871489P

Fosmanogepix is an orally available small molecule inhibitor of the Gwt1 fungal enzyme with potential antifungal activity. Upon administration, fosmanogepix, a N-phosphonooxymethyl prodrug, is rapidly and completely metabolized by systemic alkaline phosphatases to its active moiety, APX001A (E1210). The active prodrug targets Gwt1, a highly conserved inositol acylase which catalyzes an essential step in the glycosylphosphatidylinositol (GPI)-anchor biosynthesis pathway. Inhibition of Gwt1 prevents localization of cell wall mannoproteins, which compromises cell wall integrity, biofilm formation, germ tube formation, and fungal growth.

1 2D Structure

Fosmanogepix

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-amino-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate

2.1.2 InChI

InChI=1S/C22H21N4O6P/c23-22-19(4-3-11-26(22)15-31-33(27,28)29)20-13-18(25-32-20)12-16-6-8-17(9-7-16)14-30-21-5-1-2-10-24-21/h1-11,13,23H,12,14-15H2,(H2,27,28,29)

2.1.3 InChI Key

JQONJQKKVAHONF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=NC(=C1)OCC2=CC=C(C=C2)CC3=NOC(=C3)C4=C([N+](=CC=C4)COP(=O)(O)[O-])N

2.2 Other Identifiers

2.2.1 UNII

1XQ871489P

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Apx001

2. 2091769-17-2

3. Fosmanogepix [inn]

4. Fosmanogepix [usan]

5. Apx-001

6. 1xq871489p

7. E1211

8. (2-amino-3-(3-(4-((pyridin-2-yloxy)methyl)benzyl)isoxazol-5-yl)pyridin-1-ium-1-yl)methyl Hydrogen Phosphate

9. Pyridinium, 2-amino-1-((phosphonooxy)methyl)-3-(3-((4-((2-pyridinyloxy)methyl)phenyl)methyl)-5-isoxazolyl)-, Inner Salt

10. Fosmanogepix (usan/inn)

11. Chembl4297591

12. Schembl22749842

13. Unii-1xq871489p

14. Ex-a5184

15. Who 10818

16. Db15183

17. 1169701-00-1

18. D11694

19. (12-amino-6-oxa-1(3),7(2)-dipyridina-2(5,3)-(1,2)oxazola- 4(1,4)-benzenaheptaphan-11-ium-11-yl)methyl Hydrogen Phosphate

20. (12-amino-6-oxa-1(3),7(2)-dipyridina-2(5,3)-(1,2)oxazola-4(1,4)-benzenaheptaphan-11-ium-11-yl)methyl Hydrogen Phosphate

21. (2-amino-3-(3-((4-(2-pyridyloxymethyl)phenyl)methyl)isoxazol-5-yl)pyridin-1-ium-1-yl)methyl Hydrogen Phosphate

22. [2-amino-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl Hydrogen Phosphate

2.4 Create Date

2009-07-27

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₁N₄O₆P
Molecular Weight	468.4 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	468.11987140 g/mol
Monoisotopic Mass	468.11987140 g/mol
Topological Polar Surface Area	148 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	644
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