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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:1-(3-\{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl\}phenyl)-3-(2-phenoxyphenyl)urea
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Accession:CHEBI:90541 term browser browse the term
Definition:A member of the class of phenylureas obtained by formal condensation of the carboxy group of (3-{5-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl}phenyl)carbamic acid with the amino group of 2-phenoxyaniline. An inhibitor of tyrosine kinase.
Synonyms:related_synonym: Formula=C33H27N5O2;   InChI=1S/C33H27N5O2/c34-19-22-13-15-23(16-14-22)25-18-28-29(21-36-32(28)35-20-25)24-7-6-8-26(17-24)37-33(39)38-30-11-4-5-12-31(30)40-27-9-2-1-3-10-27/h1-18,20-21H,19,34H2,(H,35,36)(H2,37,38,39);   InChIKey=KSTUYVHCHCYOAB-UHFFFAOYSA-N;   SMILES=C(C1=CC=C(C=C1)C2=CN=C3NC=C(C4=CC=CC(NC(=O)NC5=CC=CC=C5OC6=CC=CC=C6)=C4)C3=C2)N
 xref: PDBeChem:351;   PMID:19394223;   PMID:22571659;   Reaxys:19791836



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  CHEBI ontology 5059
    role 5022
      application 841
        NMR chemical shift reference compound 420
          ammonia 392
            organic amino compound 285
              primary amino compound 52
                1-(3-\{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl\}phenyl)-3-(2-phenoxyphenyl)urea 0
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  CHEBI ontology 5059
    subatomic particle 5050
      composite particle 5050
        hadron 5050
          baryon 5050
            nucleon 5050
              atomic nucleus 5050
                atom 5050
                  main group element atom 5017
                    p-block element atom 5014
                      carbon group element atom 4932
                        carbon atom 4931
                          organic molecular entity 4931
                            organic group 4647
                              organic divalent group 4645
                                organodiyl group 4645
                                  carbonyl group 4644
                                    carbonyl compound 4644
                                      carboxylic acid 335
                                        carboacyl group 214
                                          univalent carboacyl group 214
                                            carbamoyl group 211
                                              carboxamide 211
                                                monocarboxylic acid amide 101
                                                  urea 6
                                                    ureas 5
                                                      phenylureas 2
                                                        1-(3-\{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl\}phenyl)-3-(2-phenoxyphenyl)urea 0
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