CHEBI:85979 - isavuconazole

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ChEBI Name isavuconazole
ChEBI ID CHEBI:85979
Definition A 1,3-thiazole that is butan-2-ol which is substituted at positions 1, 2, and 3 by 1,2,4-triazol-1-yl, 2,5-difluorophenyl, and 4-(p-cyanophenyl)-1,3-thiazol-2-yl groups, respectively. It is an antifungal drug 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 C22H17F2N5OS
Net Charge 0
Average Mass 437.46500
Monoisotopic Mass 437.112
InChI InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1
InChIKey DDFOUSQFMYRUQK-RCDICMHDSA-N
SMILES C[C@@H](c1nc(cs1)-c1ccc(cc1)C#N)[C@](O)(Cn1cncn1)c1cc(F)ccc1F
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.
(via conazole antifungal agent )
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 14alpha-demethylase).
antifungal drug
Any antifungal agent used to prevent or treat fungal infections in humans or animals.
(via conazole antifungal drug )
(via triazole antifungal drug )
antifungal agent
An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
(via conazole antifungal agent )
(via triazole antifungal agent )
Application(s): orphan drug
Any drug that has been developed specifically for treatment of a rare medical condition, the condition itself being known as an orphan disease.
antifungal drug
Any antifungal agent used to prevent or treat fungal infections in humans or animals.
(via conazole antifungal drug )
(via triazole antifungal drug )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing isavuconazole (CHEBI:85979) has role EC 1.14.13.70 (sterol 14α-demethylase) inhibitor (CHEBI:77884)
isavuconazole (CHEBI:85979) has role ergosterol biosynthesis inhibitor (CHEBI:75282)
isavuconazole (CHEBI:85979) has role orphan drug (CHEBI:71031)
isavuconazole (CHEBI:85979) is a 1,3-thiazoles (CHEBI:38418)
isavuconazole (CHEBI:85979) is a conazole antifungal drug (CHEBI:87071)
isavuconazole (CHEBI:85979) is a difluorobenzene (CHEBI:38582)
isavuconazole (CHEBI:85979) is a nitrile (CHEBI:18379)
isavuconazole (CHEBI:85979) is a tertiary alcohol (CHEBI:26878)
isavuconazole (CHEBI:85979) is a triazole antifungal drug (CHEBI:87101)
IUPAC Name
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
INNs Sources
isavuconazol WHO MedNet
isavuconazole WHO MedNet
isavuconazole ChemIDplus
isavuconazolum WHO MedNet
Synonym Source
BAL 4815 ChemIDplus
Manual Xref Database
Isavuconazole Wikipedia
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Registry Numbers Types Sources
241479-67-4 CAS Registry Number ChemIDplus
9295730 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
25313209 PubMed citation Europe PMC
25488140 PubMed citation Europe PMC
25561337 PubMed citation Europe PMC
25624327 PubMed citation Europe PMC
25753636 PubMed citation Europe PMC
25940222 PubMed citation Europe PMC
25986029 PubMed citation Europe PMC
26000646 PubMed citation Europe PMC
Last Modified
23 July 2015