<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-04-14 18:30:33 UTC</creation_date>
  <update_date>2026-08-22 11:57:25 UTC</update_date>
  <accession/>
  <common_name>Difelikefalin</common_name>
  <class>SmallMolecule</class>
  <description>Difelikefalin is a compound with the chemical formula C36H53N7O6. Difelikefalin belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 679.86 g/mol, Difelikefalin is a heavy molecule.

Regarding its biological activity, Difelikefalin acts as an agonist of the Kappa-type opioid receptor (OPRK1). The compound has been identified in 11 recorded sources. These include healthcare, pharmaceuticals, and veterinary products, specifically unclassified therapeutic products, as well as household cleaning and consumer products such as other smoking requisites. It is also found in building and construction materials, specifically tents or canopies, and electrical and electronic equipment, including electric hearing aids, antennas, and X ray tubes. Additionally, the compound is associated with food, food processing, and cookware, specifically the treatment of hops and the preparation of wort, vinegar, malt, and brew kettles. The recorded route of exposure for this compound is intravenous.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C36H53N7O6</chemical_formula>
  <average_molecular_weight>679.863</average_molecular_weight>
  <monisotopic_moleculate_weight>679.405732455</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>1024828-77-0</cas_registry_number>
  <smiles>CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(CC1)C(O)=O</smiles>
  <inchi>InChI=1S/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/t27-,28-,29-,30-/m1/s1</inchi>
  <inchikey>FWMNVWWHGCHHJJ-SKKKGAJSSA-N</inchikey>
  <taxonomy>
    <kingdom/>
    <super_class/>
    <class/>
    <sub_class/>
    <direct_parent/>
    <alternate_parents/>
    <substituents/>
    <molecular_framework/>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Difelikefalin Opioid Agonist Action Pathway</name>
      <smpdb_id>SMP0126764</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Difelikefalin Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0144803</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>-1.7</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>679.863</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>679.405732455</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(CC1)C(O)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C36H53N7O6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/t27-,28-,29-,30-/m1/s1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>FWMNVWWHGCHHJJ-SKKKGAJSSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72276ba008&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB11938</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>24794466</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id/>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
  <targets>
    <target>
      <target_id/>
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    <target>
      <target_id>BE0000632</target_id>
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  </targets>
</compound>
