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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:rolapitant
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Accession:CHEBI:90908 term browser browse the term
Definition:An azaspiro compound that is 1,7-diazaspiro[4.5]decan-2-one carrying additional phenyl and 1-{[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl substituents at position 8. Used (in the form of the hydrochloride hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy.
Synonyms:exact_synonym: (5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one
 related_synonym: Formula=C25H26F6N2O2;   InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1;   InChIKey=FIVSJYGQAIEMOC-ZGNKEGEESA-N;   SCH 619734;   SMILES=C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2(NC[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C
 xref: CAS:552292-08-7;   Drug_Central:5027;   KEGG:D10742;   PMID:22497992;   PMID:24874107;   PMID:25755107;   PMID:25856052;   PMID:25940030;   PMID:26272768;   PMID:26272769;   PMID:26366937;   PMID:26442475;   PMID:26467681;   PMID:26694923;   PMID:26699406;   Reaxys:15570068
 cyclic_relationship: is_conjugate_base_of CHEBI:90913


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  CHEBI ontology 21746
    role 21724
      application 21226
        pharmaceutical 20733
          drug 20733
            antiemetic 5269
              rolapitant 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 21746
    subatomic particle 21732
      composite particle 21732
        hadron 21732
          baryon 21732
            nucleon 21732
              atomic nucleus 21732
                atom 21732
                  main group element atom 21647
                    p-block element atom 21647
                      carbon group element atom 21454
                        carbon atom 21353
                          organic molecular entity 21353
                            organic group 19931
                              organic divalent group 19918
                                organodiyl group 19918
                                  carbonyl group 19903
                                    carbonyl compound 19903
                                      carboxylic acid 19223
                                        carboacyl group 17998
                                          univalent carboacyl group 17998
                                            carbamoyl group 17763
                                              carboxamide 17763
                                                lactam 8088
                                                  gamma-lactam 6298
                                                    pyrrolidin-2-ones 138
                                                      rolapitant 0
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