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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 902
    role 861
      application 501
        pharmaceutical 445
          drug 445
            antiemetic 18
              rolapitant 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 902
    subatomic particle 887
      composite particle 887
        hadron 887
          baryon 887
            nucleon 887
              atomic nucleus 887
                atom 887
                  main group element atom 856
                    p-block element atom 853
                      carbon group element atom 829
                        carbon atom 828
                          organic molecular entity 828
                            organic group 392
                              organic divalent group 390
                                organodiyl group 390
                                  carbonyl group 389
                                    carbonyl compound 389
                                      carboxylic acid 267
                                        carboacyl group 166
                                          univalent carboacyl group 166
                                            carbamoyl group 163
                                              carboxamide 163
                                                lactam 24
                                                  gamma-lactam 7
                                                    pyrrolidin-2-ones 1
                                                      rolapitant 0
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