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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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Term Annotations click to browse term
  CHEBI ontology 19767
    role 19714
      application 19403
        pharmaceutical 19303
          drug 19303
            antiemetic 5155
              rolapitant 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19767
    subatomic particle 19766
      composite particle 19766
        hadron 19766
          baryon 19766
            nucleon 19766
              atomic nucleus 19766
                atom 19766
                  main group element atom 19657
                    p-block element atom 19657
                      carbon group element atom 19573
                        carbon atom 19563
                          organic molecular entity 19563
                            organic group 18599
                              organic divalent group 18590
                                organodiyl group 18590
                                  carbonyl group 18505
                                    carbonyl compound 18505
                                      carboxylic acid 18156
                                        carboacyl group 17415
                                          univalent carboacyl group 17415
                                            carbamoyl group 17212
                                              carboxamide 17212
                                                lactam 8049
                                                  gamma-lactam 6280
                                                    pyrrolidin-2-ones 140
                                                      rolapitant 0
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