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CHEBI:85978 - isavuconazonium

Default Structure
ChEBI IDCHEBI:85978
ChEBI Nameisavuconazonium
Stars
DefinitionAn 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).
Last Modified22 February 2017
SubmitterSteve
DownloadsMolfile
FormulaC35H35F2N8O5S
Net Charge+1
Average Mass717.779
Monoisotopic Mass717.24137
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1
InChIInChI=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
InChIKeyRSWOJTICKMKTER-QXLBVTBOSA-N
Roles Classification
Biological Roles:
ergosterol biosynthesis inhibitor  Any compound that inhibits one or more steps in the pathway leading to the synthesis of ergosterol.
EC 1.14.13.70 (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 1.14.13.70 (sterol 14α-demethylase).
antifungal agent  An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
Application:
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.
ChEBI Ontology
Outgoing Relation(s)
isavuconazonium (CHEBI:85978) has role antifungal agent (CHEBI:35718)
isavuconazonium (CHEBI:85978) has role EC 1.14.13.70 (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 Relation(s)
isavuconazonium sulfate (CHEBI:85977) has part isavuconazonium (CHEBI:85978)
IUPAC Name 
(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  Source
BAL-8557ChemIDplus
Isavuconazonium ionChemIDplus
Manual XrefsDatabases
4947DrugCentral
Registry NumbersSources
CAS:742049-41-8ChemIDplus