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Isavuconazonium Sulfate

Isavuconazonium Sulfate

Synopsis, Chemistry

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CAPSULE;ORAL - 186MG, CAPSULE;ORAL - 74.5MG, POWDER;INTRAVENOUS - 372MG

CAPSULE;ORAL - 186MG
CAPSULE;ORAL - 74.5MG
POWDER;INTRAVENOUS - 372MG

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Also known as: 946075-13-4, Cresemba, Isavuconazonium (sulfate), Bal-8557-002, Isavuconazonium sulfate [usan], Chebi:85977

Molecular Formula

C₃₅H₃₆F₂N₈O₉S₂

Molecular Weight

814.8 g/mol

InChI Key

LWXUIUUOMSMZKJ-KLFWAVJMSA-M

FDA UNII

31Q44514JV

Isavuconazonium Sulfate is the sulfate ester form of isavuconazonium, a prodrug of the triazole antifungal agent isavuconazole, with broad-spectrum antifungal activity. Upon administration, isavuconazonium sulfate is hydrolyzed by plasma esterases to yield the active moiety isavuconazole. Isavuconazole binds to and inhibits the fungal cytochrome P450 family enzyme lanosterol 14-alpha-demethylase (CYP51), which catalyzes the demethylation of lanosterol to yield ergosterol, an important component of the fungal cell membrane. Inhibition of CYP51 leads to a decrease in fungal ergosterol production and disrupts synthesis of the fungal cell membrane, which decreases membrane integrity, increases cell membrane permeability and promotes the loss of essential intracellular elements. This results in fungal cell lysis and death.

1 2D Structure

Isavuconazonium Sulfate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]pyridin-3-yl]methyl 2-(methylamino)acetate;hydrogen sulfate

2.1.2 InChI

InChI=1S/C35H35F2N8O5S.H2O4S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3;1-5(2,3)4/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1/t22-,23?,35+;/m0./s1

2.1.3 InChI Key

LWXUIUUOMSMZKJ-KLFWAVJMSA-M

2.1.4 Canonical SMILES

CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=[N+](C=N3)C(C)OC(=O)N(C)C4=C(C=CC=N4)COC(=O)CNC)(C5=C(C=CC(=C5)F)F)O.OS(=O)(=O)[O-]

2.1.5 Isomeric SMILES

C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=[N+](C=N3)C(C)OC(=O)N(C)C4=C(C=CC=N4)COC(=O)CNC)(C5=C(C=CC(=C5)F)F)O.OS(=O)(=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

31Q44514JV

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-((2r,3r)-3-(4-(4-cyanophenyl)-1,3-thiazol-2-yl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4-((1rs)-1-((methyl(3-((((methylamino)acetyl)oxy)methyl)pyridin-2-yl)carbamoyl)oxy)ethyl)-1h-1,2,4-triazol-4-ium Monosulfate

2. 4-(2-((2r,3r)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1h-1,2,4-triazol-1-yl)butan-2-yl)-1,3-thiazol-4-yl)benzonitrile

3. Ak-1820

4. Ak1820

5. Bal 4815

6. Bal 8557

7. Bal-4815

8. Bal-8557

9. Bal-8557-002

10. Bal4815

11. Bal8557

12. Bal8557-002

13. Cresemba

14. Isavuconazole

2.3.2 Depositor-Supplied Synonyms

1. 946075-13-4

2. Cresemba

3. Isavuconazonium (sulfate)

4. Bal-8557-002

5. Isavuconazonium Sulfate [usan]

6. Chebi:85977

7. Ak1820

8. 31q44514jv

9. Ak-1820

10. Bal8557-002

11. [2-[1-[1-[(2r,3r)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]pyridin-3-yl]methyl 2-(methylamino)acetate;hydrogen Sulfate

12. 1-((2r,3r)-3-(4-(4-cyanophenyl)-1,3-thiazol-2-yl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4-((1rs)-1-((methyl(3-((((methylamino)acetyl)oxy)methyl)pyridin-2-yl)carbamoyl)oxy)ethyl)-1h-1,2,4-triazol-4-ium Monosulfate

13. Glycine, N-methyl-, (2-(((1-(1-((2r,3r)-3-(4-(4-cyanophenyl)-2-thiazolyl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4h-1,2,4-triazolium-4-yl)ethoxy)carbonyl)methylamino)-3-pyridinyl)methyl Ester, Sulfate (1:1)

14. Isavuconazonium Sulfate (usan)

15. 1-((2r,3r)-3-(4-(4-cyanophenyl)thiazol-2-yl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4-(1-((methyl(3-(((methylglycyl)oxy)methyl)pyridin-2-yl)carbamoyl)oxy)ethyl)-1h-1,2,4-triazol-4-ium Hydrogen Sulfate

16. Unii-31q44514jv

17. Chembl3137333

18. Dtxsid901026216

19. Ex-a1786

20. Isavuconazonium Sulfate [jan]

21. Akos030527357

22. Isavuconazonium Sulfate [who-dd]

23. Ac-31126

24. As-35043

25. Hy-100373

26. Cs-0018702

27. Isavuconazonium Sulfate [orange Book]

28. D10643

29. A900138

30. Q27158829

31. (2-{[(1-{1-[(2r,3r)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1h-1,2,4-triazol-4-ium-4-yl}ethoxy)carbonyl](methyl)amino}pyridin-3-yl)methyl N-methylglycinate Hydrogen Sulfate

2.4 Create Date

2013-12-16

3 Chemical and Physical Properties

Molecular Formula	C₃₅H₃₆F₂N₈O₉S₂
Molecular Weight	814.8 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	15
Exact Mass	814.20147343 g/mol
Monoisotopic Mass	814.20147343 g/mol
Topological Polar Surface Area	273 Å²
Heavy Atom Count	56
Formal Charge	0
Complexity	1290
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Drug and Medication Information

4.1 Drug Indication

Treatment of invasive aspergillosis, Treatment of mucormycosis

Treatment of Candida infections

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Antifungal Agents

Substances that destroy fungi by suppressing their ability to grow or reproduce. They differ from FUNGICIDES, INDUSTRIAL because they defend against fungi present in human or animal tissues. (See all compounds classified as Antifungal Agents.)

5.2 FDA Pharmacological Classification

5.2.1 Pharmacological Classes

Azoles [CS]; Cytochrome P450 3A4 Inhibitors [MoA]; Organic Cation Transporter 2 Inhibitors [MoA]; P-Glycoprotein Inhibitors [MoA]; Azole Antifungal [EPC]