Isavuconazonium sulfate - Moligand™, ≥96% , Lanosterol 14-alpha demethylase inhibitor, CAS No.946075-13-4, Lanosterol 14-alpha demethylase inhibitor

CAS: 946075-13-4 Cat. No.: I646374 Molecular Weight: 814.8 EC Number: 619-052-6 PubChem CID: 72196309

GRADE & PURITY Moligand™, ≥96%

Synonyms

Isavuconazonium (sulfate) | 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 | Glycine, N-methyl-, (2-(

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Isavuconazonium (sulfate) | 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 | Glycine, N-methyl-, (2-(

Specifications & Purity

Moligand™, ≥96%

Biochemical and Physiological Mechanisms

Isavuconazonium sulfate (BAL8557-002), the proagent of the active triazole Isavuconazole, is an orally active antifungal agent. Isavuconazonium sulfate is used for invasive aspergillosis and mucormycosis.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Lanosterol 14-alpha demethylase inhibitor

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 528775092
• 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-]
• 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
• InChIKey: LWXUIUUOMSMZKJ-KLFWAVJMSA-M
• 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
• 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-]
• PubChem CID: 72196309
• Molecular Weight: 814.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Phenylpropanes Benzonitriles Fluorobenzenes 2,4-disubstituted thiazoles Aryl fluorides Imidolactams Pyridines and derivatives Organic sulfuric acids and derivatives Triazoles Carbamate esters Heteroaromatic compounds Tertiary alcohols Organic carbonic acids and derivatives Carboxylic acid esters Dialkylamines Azacyclic compounds Nitriles Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organic zwitterions Organofluorides Aromatic alcohols Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Phenylpropane - Benzonitrile - 2,4-disubstituted 1,3-thiazole - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Pyridine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Organic sulfuric acid or derivatives - Carbamic acid ester - 1,2,4-triazole - Thiazole - Tertiary alcohol - Heteroaromatic compound - Azole - Carboxylic acid ester - Carbonic acid derivative - Secondary amine - Azacycle - Organoheterocyclic compound - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Nitrile - Carbonitrile - Organonitrogen compound - Alcohol - Organic zwitterion - Organic salt - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Aromatic alcohol - Organofluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• External Descriptors: azaheterocycle sulfate salt - triazole antifungal drug - conazole antifungal drug

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: DMSO : 166.67 mg/mL (204.54 mM; Need ultrasonic) H2O : 0.5 mg/mL (0.61 mM; ultrasonic and warming and heat to 60°C)
• Molecular Weight: 814.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 15
• Exact Mass: 814.201 Da
• Monoisotopic Mass: 814.201 Da
• Topological Polar Surface Area: 273.000 Ų
• Heavy Atom Count: 56
• Formal Charge: 0
• Complexity: 1290.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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