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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:delgocitinib
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Accession:CHEBI:167600 term browser browse the term
Definition:A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted by a (3S,4R)-1-(cyanoacetyl)-3-methyl-1,6-diazaspiro[3.4]octan-6-yl group at position 4. It is a pan-Janus kinase (JAK) inhibitor and is approved for treatment of atopic dermatitis (AD) in Japan.
Synonyms:exact_synonym: 3-[(3S,4R)-3-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
 related_synonym: Corectim;   Formula=C16H18N6O;   InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1;   InChIKey=LOWWYYZBZNSPDT-ZBEGNZNMSA-N;   JTE-052;   JTE-052A;   LEO 124249;   LEO 124249A;   SMILES=C[C@H]1CN(C(=O)CC#N)[C@]11CCN(C1)C1=C2C=CNC2=NC=N1;   delgocitinibum
 xref: CAS:1263774-59-9;   Chemspider:59718502;   DrugBank:DB16133;   KEGG:D11046;   PDBeChem:FHX;   PMID:25387665;   PMID:26115905;   PMID:26546348;   PMID:27665390;   PMID:28423239;   PMID:28960254;   PMID:29665062;   PMID:31425780;   PMID:31466119;   PMID:31820485;   PMID:31924380;   PMID:32029304;   PMID:32166597;   PMID:32511913;   PMID:33334258;   PMID:33377547;   PMID:33605031;   Patent:US20140187534


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  CHEBI ontology 19932
    role 19904
      application 19741
        anti-inflammatory agent 16638
          anti-inflammatory drug 14985
            delgocitinib 0
Path 2
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  CHEBI ontology 19932
    subatomic particle 19930
      composite particle 19930
        hadron 19930
          baryon 19930
            nucleon 19930
              atomic nucleus 19930
                atom 19930
                  main group element atom 19876
                    p-block element atom 19876
                      carbon group element atom 19816
                        carbon atom 19812
                          organic molecular entity 19812
                            heteroorganic entity 19559
                              organochalcogen compound 19317
                                organooxygen compound 19231
                                  carbon oxoacid 18687
                                    carboxylic acid 18684
                                      carboacyl group 17725
                                        univalent carboacyl group 17725
                                          carbamoyl group 17579
                                            carboxamide 17579
                                              tertiary carboxamide 855
                                                delgocitinib 0
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