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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:JTE-607 free base
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Accession:CHEBI:167630 term browser browse the term
Definition:A secondary carboxamide resulting from the formal condensation of the carboxy group of 3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid with the amino group of ethyl L-phenylalaninate. It inhibits cytokine production in human peripheral blood mononuclear cells (PBMC's) without causing immunosuppression.
Synonyms:exact_synonym: ethyl N-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl}-L-phenylalaninate
 related_synonym: Formula=C25H31Cl2N3O5;   InChI=1S/C25H31Cl2N3O5/c1-3-34-25(33)20(15-17-7-5-4-6-8-17)28-24(32)18-16-19(26)23(21(27)22(18)31)35-14-13-30-11-9-29(2)10-12-30/h4-8,16,20,31H,3,9-15H2,1-2H3,(H,28,32)/t20-/m0/s1;   InChIKey=IPSSXIMJJXSJQB-FQEVSTJZSA-N;   N-[3,5-dichloro-2-hydroxy-4-[2-(4-methyl-1-piperazinyl)ethoxy]benzoyl]-L-phenylalanine ethyl ester;   SMILES=CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C(OCCN2CCN(C)CC2)C(Cl)=C1O;   ethyl (2S)-2-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamido}-3-phenylpropanoate
 xref: CAS:188791-71-1;   Chemspider:8114170;   PMID:10493164;   PMID:15044056;   PMID:15280441
 cyclic_relationship: is_conjugate_base_of CHEBI:167632;   is_tautomer_of CHEBI:167631



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  CHEBI ontology 19838
    role 19810
      application 19679
        anti-inflammatory agent 16601
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  CHEBI ontology 19838
    subatomic particle 19836
      composite particle 19836
        hadron 19836
          baryon 19836
            nucleon 19836
              atomic nucleus 19836
                atom 19836
                  main group element atom 19782
                    main group molecular entity 19806
                      s-block molecular entity 19616
                        hydrogen molecular entity 19596
                          hydrides 19108
                            organic hydride 18699
                              organic fundamental parent 18678
                                hydrocarbon 18426
                                  cyclic hydrocarbon 17236
                                    monocyclic hydrocarbon 6149
                                      annulene 5797
                                        aromatic annulene 5800
                                          benzene 5800
                                            alkylbenzene 3516
                                              methylbenzene 3368
                                                toluene 3240
                                                  benzyl group 2649
                                                    phenylalanine 2649
                                                      L-phenylalanine 2373
                                                        L-phenylalanine derivative 2334
                                                          JTE-607 free base 0
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