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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 19899
    role 19870
      application 19712
        pro-agent 11576
          prodrug 11319
            isavuconazonium sulfate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19899
    subatomic particle 19897
      composite particle 19897
        hadron 19897
          baryon 19897
            nucleon 19897
              atomic nucleus 19897
                atom 19897
                  main group element atom 19836
                    p-block element atom 19836
                      chalcogen 19588
                        oxygen atom 19560
                          oxygen molecular entity 19560
                            hydroxides 19372
                              oxoacid 18816
                                chalcogen oxoacid 13821
                                  sulfur oxoacid 13613
                                    sulfuric acid 8336
                                      sulfuric acid derivative 8336
                                        sulfates 8331
                                          sulfate salt 7140
                                            organic sulfate salt 220
                                              organoammonium sulfate salt 119
                                                azaheterocycle sulfate salt 4
                                                  isavuconazonium sulfate 0
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