CHEBI:85978 - isavuconazonium

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ChEBI Name isavuconazonium
Definition An organic cation that is the cationic portion of isavuconazonium sulfate (a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis).
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C35H35F2N8O5S
Net Charge +1
Average Mass 717.76400
Monoisotopic Mass 717.242
InChI InChI=1S/C35H35F2N8O5S/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/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/q+1/t22-,23?,35+/m0/s1
SMILES CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@@](O)([C@@H](C)c2nc(cs2)-c2ccc(cc2)C#N)c2cc(F)ccc2F)c1
Roles Classification
Biological Role(s): ergosterol biosynthesis inhibitor
Any compound that inhibits one or more steps in the pathway leading to the synthesis of ergosterol.
EC (sterol 14alpha-demethylase) inhibitor
An EC 1.14.13.* (oxidoreductase acting on paired donors, incorporating 1 atom of oxygen, with NADH or NADPH as one donor) inhibitor that interferes with the action of EC (sterol 14alpha-demethylase).
antifungal agent
An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
Application(s): prodrug
A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active drug for which it is a prodrug.
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ChEBI Ontology
Outgoing isavuconazonium (CHEBI:85978) has role antifungal agent (CHEBI:35718)
isavuconazonium (CHEBI:85978) has role EC (sterol 14α-demethylase) inhibitor (CHEBI:77884)
isavuconazonium (CHEBI:85978) has role ergosterol biosynthesis inhibitor (CHEBI:75282)
isavuconazonium (CHEBI:85978) has role prodrug (CHEBI:50266)
isavuconazonium (CHEBI:85978) is a organic cation (CHEBI:25697)
Incoming isavuconazonium sulfate (CHEBI:85977) has part isavuconazonium (CHEBI:85978)
(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
Synonyms Sources
BAL-8557 ChemIDplus
Isavuconazonium ion ChemIDplus
Manual Xref Database
4947 DrugCentral
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Registry Number Type Source
742049-41-8 CAS Registry Number ChemIDplus
Last Modified
22 February 2017