<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-04-05 13:50:44 UTC</creation_date>
  <update_date>2026-08-22 08:47:12 UTC</update_date>
  <accession/>
  <common_name>Lifitegrast</common_name>
  <class>SmallMolecule</class>
  <description>Lifitegrast is an organic compound with the chemical formula C29H24Cl2N2O7S. Lifitegrast 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 615.48 g/mol, Lifitegrast is a heavy molecule.

This compound is identified as a protein target antagonist or inhibitor of Intercellular adhesion molecule 1 (ICAM1) and Integrin alpha-L (ITGAL). It is found in or released from one recorded source: healthcare, pharmaceuticals &amp; veterinary products, specifically ophthalmologicals. The recorded exposure route for this substance is ophthalmic.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C29H24Cl2N2O7S</chemical_formula>
  <average_molecular_weight>615.48</average_molecular_weight>
  <monisotopic_moleculate_weight>614.0681275</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>1025967-78-5</cas_registry_number>
  <smiles>CS(=O)(=O)C1=CC=CC(C[C@H](NC(=O)C2=C(Cl)C=C3CN(CCC3=C2Cl)C(=O)C2=CC3=C(C=CO3)C=C2)C(O)=O)=C1</smiles>
  <inchi>InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1</inchi>
  <inchikey>JFOZKMSJYSPYLN-QHCPKHFHSA-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>Lifitegrast Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0144734</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>4.02</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>615.48</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>614.0681275</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CS(=O)(=O)C1=CC=CC(C[C@H](NC(=O)C2=C(Cl)C=C3CN(CCC3=C2Cl)C(=O)C2=CC3=C(C=CO3)C=C2)C(O)=O)=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C29H24Cl2N2O7S</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>JFOZKMSJYSPYLN-QHCPKHFHSA-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:0x00007f72279d14a8&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB11611</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>11965427</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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</compound>
