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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:enrasentan
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Accession:CHEBI:156258 term browser browse the term
Definition:A member of the class of indanes that is 2,3-dihydro-1H-indene which is substituted by a 1,3-benzodioxol-5-yl group, carboxy group, 2-(2-hydroxyethoxy)-4-methoxyphenyl group and a propoxy group at positions 1S, 2R, 3S and 5, respectively. It is an orally active mixed endothelin A/B receptor antagonist with a 100-fold greater affinity for the endothelin A receptor. The drug was being developed by GSK for the treatment of congestive heart failure and pulmonary hypertension (clinical trials discontinued).
Synonyms:exact_synonym: (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid
 related_synonym: (1S,2R,3S)-3-(2-(2-hydroxyethoxy)-4-methoxyphenyl)-1-(3,4-(methylenedioxy)phenyl)-5-propoxy-2-indancarboxylic acid;   Formula=C29H30O8;   InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1;   InChIKey=GLCKXJLCYIJMRB-UPRLRBBYSA-N;   SB-217242;   SB217242;   SMILES=[C@@]1([C@]([C@@](C=2C=C(C=CC12)OCCC)(C=3C(=CC(=CC3)OC)OCCO)[H])(C(=O)O)[H])(C=4C=C5OCOC5=CC4)[H];   enrasentanum
 xref: CAS:167256-08-8;   DrugBank:DB06460
 xref_mesh: MESH:C098288
 xref: PMID:10208832;   PMID:10610275;   PMID:11078416;   PMID:11588531;   PMID:11904522;   PMID:12376360;   PMID:12595914;   PMID:16339819;   PMID:8587428;   PMID:8632328;   PMID:9399985;   PMID:9595469;   PMID:9595510;   PMID:9631875;   PMID:9988883


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Term Annotations click to browse term
  CHEBI ontology 494
    role 501
      application 452
        pharmaceutical 453
          drug 446
            cardiovascular drug 73
              antihypertensive agent 38
                enrasentan 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 494
    subatomic particle 494
      composite particle 494
        hadron 501
          baryon 494
            nucleon 494
              atomic nucleus 494
                atom 494
                  main group element atom 487
                    p-block element atom 487
                      carbon group element atom 476
                        carbon atom 482
                          organic molecular entity 475
                            organic molecule 466
                              organic cyclic compound 449
                                carbocyclic compound 190
                                  benzenoid aromatic compound 188
                                    benzenes 182
                                      methoxybenzenes 6
                                        monomethoxybenzene 5
                                          enrasentan 0
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