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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.

Term:isavuconazonium sulfate
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Accession:CHEBI:85977 term browser browse the term
Definition:An azaheterocycle sulfate salt that is a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis.
Synonyms:exact_synonym: (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
 related_synonym: BAL-8557-002;   Cresemba;   Formula=C35H36F2N8O9S2;   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;   InChIKey=LWXUIUUOMSMZKJ-KLFWAVJMSA-M;   SMILES=OS([O-])(=O)=O.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
 xref: CAS:946075-13-4;   PMID:24100500;   PMID:24492363;   PMID:25488140;   PMID:25561337;   PMID:25753636;   PMID:25825173;   PMID:25902926;   Wikipedia:Isavuconazole



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Term Annotations click to browse term
  CHEBI ontology 19915
    role 19885
      application 19727
        pro-agent 11531
          prodrug 11317
            isavuconazonium sulfate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19915
    subatomic particle 19913
      composite particle 19895
        hadron 19895
          baryon 19913
            nucleon 19895
              atomic nucleus 19913
                atom 19895
                  main group element atom 19852
                    p-block element atom 19834
                      chalcogen 19602
                        oxygen atom 19555
                          oxygen molecular entity 19574
                            hydroxides 19378
                              oxoacid 18788
                                chalcogen oxoacid 13779
                                  sulfur oxoacid 13567
                                    sulfuric acid 8252
                                      sulfuric acid derivative 8249
                                        sulfates 8247
                                          sulfate salt 7138
                                            organic sulfate salt 220
                                              organoammonium sulfate salt 119
                                                azaheterocycle sulfate salt 4
                                                  isavuconazonium sulfate 0
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