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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:ACT-333679
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Accession:CHEBI:90848 term browser browse the term
Definition:A member of the class of pyrazines that is {4-[(propan-2-yl)(pyrazin-2-yl)amino]butoxy}acetic acid carrying two additional phenyl substituents at positions 5 and 6 on the pyrazine ring. The active metabolite of selexipag, an orphan drug used for the treatment of pulmonary arterial hypertension.
Synonyms:exact_synonym: {4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}acetic acid
 related_synonym: ACT333679;   Formula=C25H29N3O3;   InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30);   InChIKey=OJQMKCBWYCWFPU-UHFFFAOYSA-N;   MRE 269;   MRE269;   SMILES=C1(=C(N=CC(=N1)N(CCCCOCC(O)=O)C(C)C)C2=CC=CC=C2)C3=CC=CC=C3
 xref: CAS:475085-57-5;   PMID:23872196;   PMID:24392948;   PMID:25277144;   PMID:25552906;   PMID:25850750;   PMID:25851691;   PMID:26152132;   PMID:26291199;   Reaxys:11140228


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  CHEBI ontology 0
    role 0
      application 0
        pharmaceutical 0
          drug 0
            orphan drug 0
              ACT-333679 0
                selexipag 0
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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
                                        monocarboxylic acid 0
                                          ACT-333679 0
                                            selexipag 0
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