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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 dihydrochloride
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Accession:CHEBI:167629 term browser browse the term
Definition:The dihydrochloride salt of JTE-607. It is a cytokine inhibitor which suppresses the production of proinflammatory cytokines such as interleukin (IL-1beta), IL-6, IL-8, granulocyte macrophage colony stimulating factor (GM-CSF), and tumor necrosis factor (TNF-alpha). It acts as a pro-drug which is cleaved by carboxylesterase 1 (CES1) to its active free acid form, which then binds to cleavage and polyadenylation specificity factor 3 (CPSF3).
Synonyms:related_synonym: (-)-ethyl-N-[3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-L-phenylalaninate dihydrochloride;   Formula=C25H31Cl2N3O5.ClH.ClH;   InChI=1S/C25H31Cl2N3O5.2ClH/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);2*1H/t20-;;/m0../s1;   InChIKey=JUJAUEQJEWIWCQ-FJSYBICCSA-N;   JTE 607;   JTE-607 .2HCl;   N-[3,5-dichloro-2-hydroxy-4-[2-(4-methyl-1-piperazinyl)ethoxy]benzoyl]-L-phenylalanine ethyl ester dihydrochloride;   SMILES=Cl.Cl.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 dihydrochloride
 xref: CAS:188791-09-5;   PMID:10493164;   PMID:12005207;   PMID:12388363;   PMID:15044056;   PMID:15173729;   PMID:15280441;   PMID:16982331;   PMID:18691526;   PMID:20028380;   PMID:21820084;   PMID:31399191;   PMID:31819276



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  CHEBI ontology 19863
    role 19835
      application 19677
        anti-inflammatory agent 16630
          JTE-607 dihydrochloride 0
Path 2
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  CHEBI ontology 19863
    subatomic particle 19861
      composite particle 19861
        hadron 19861
          baryon 19861
            nucleon 19861
              atomic nucleus 19861
                atom 19861
                  main group element atom 19807
                    main group molecular entity 19807
                      s-block molecular entity 19639
                        hydrogen molecular entity 19620
                          hydrides 19126
                            inorganic hydride 18134
                              pnictogen hydride 18123
                                nitrogen hydride 18032
                                  ammonium 8319
                                    ammonium ion derivative 8314
                                      JTE-607(2+) 0
                                        JTE-607 dihydrochloride 0
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