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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 0
    role 0
      application 0
        pharmaceutical 0
          drug 0
            antiemetic 0
              rolapitant 0
Path 2
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  CHEBI ontology 0
    subatomic particle 0
      composite particle 0
        hadron 0
          baryon 0
            nucleon 0
              atomic nucleus 0
                atom 0
                  main group element atom 0
                    p-block element atom 0
                      carbon group element atom 0
                        carbon atom 0
                          organic molecular entity 0
                            organic group 0
                              organic divalent group 0
                                organodiyl group 0
                                  carbonyl group 0
                                    carbonyl compound 0
                                      carboxylic acid 0
                                        carboacyl group 0
                                          univalent carboacyl group 0
                                            carbamoyl group 0
                                              carboxamide 0
                                                lactam 0
                                                  gamma-lactam 0
                                                    pyrrolidin-2-ones 0
                                                      rolapitant 0
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