<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-22 03:46:54 UTC</creation_date>
  <update_date>2026-08-22 11:07:05 UTC</update_date>
  <accession/>
  <common_name>Telmisartan</common_name>
  <class>SmallMolecule</class>
  <description>Telmisartan (C33H30N4O2) is a compound with an average molecular weight of 514.62 g/mol. With an average molecular weight of 514.62 g/mol, Telmisartan is a heavy molecule. Telmisartan belongs to the biphenyls and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound is recorded as being found in or released from eight sources, including drinking water and water supply (Drinking water), healthcare, pharmaceuticals &amp; veterinary products (Angiotensin ii receptor blockers (arbs), Lipid modifying agents), household cleaning &amp; consumer products (Non Electric Simulated Smoking Devices, Other Smoking Requisites), and electrical &amp; electronic equipment (Antennas, Electric Switches, Emergency Protective Devices). The recorded exposure route for the substance is oral.

At the molecular level, Telmisartan acts on two recorded protein targets, serving as an antagonist/partial agonist of the Type-1 angiotensin II receptor (AGTR1) and the Peroxisome proliferator-activated receptor gamma (PPARG). These interactions contribute to various health effects and clinical applications. Specifically, Telmisartan is used as a treatment for essential hypertension (PMC4559490), hypertension (PMC6688647), diabetes mellitus (PMC7175553), and stroke (PMC7175553). Additionally, the compound is noted for having a therapeutic effect on inflammation (PMC3084581).</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C33H30N4O2</chemical_formula>
  <average_molecular_weight>514.6169</average_molecular_weight>
  <monisotopic_moleculate_weight>514.236876224</monisotopic_moleculate_weight>
  <iupac_name>2-(4-{[4-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzoic acid</iupac_name>
  <traditional_iupac>telmisartan</traditional_iupac>
  <cas_registry_number>144701-48-4</cas_registry_number>
  <smiles>CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O</smiles>
  <inchi>InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)</inchi>
  <inchikey>RMMXLENWKUUMAY-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Biphenyls and derivatives</sub_class>
    <direct_parent>Biphenyls and derivatives</direct_parent>
    <alternate_parents>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Benzimidazoles</alternative_parent>
      <alternative_parent>Benzoic acids</alternative_parent>
      <alternative_parent>Benzoyl derivatives</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>N-substituted imidazoles</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic heteropolycyclic compound</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Azole</substituent>
      <substituent>Benzimidazole</substituent>
      <substituent>Benzoic acid</substituent>
      <substituent>Benzoic acid or derivatives</substituent>
      <substituent>Benzoyl</substituent>
      <substituent>Biphenyl</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Imidazole</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>N-substituted imidazole</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organoheterocyclic compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
    </substituents>
    <molecular_framework>Aromatic heteropolycyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>benzimidazoles</descriptor>
      <descriptor>biphenyls</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Telmisartan Action Pathway</name>
      <smpdb_id>SMP0000164</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Telmisartan Action Pathway (New)</name>
      <smpdb_id>SMP0124969</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Telmisartan Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0143396</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>6.13</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>6.66</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-5.17</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.50e-03 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>6.04</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>3.65</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>6.13</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-(4-{[4-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzoic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>514.6169</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>514.236876224</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C33H30N4O2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>RMMXLENWKUUMAY-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>72.94</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>164.49</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>58.61</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>-1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</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:0x00007f7225dfb698&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB00966</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>65999</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>59391</chemspider_id>
  <kegg_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <pdb_id/>
  <wikipidia/>
  <general_references/>
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</compound>
