<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-04-14 19:54:21 UTC</creation_date>
  <update_date>2026-08-22 06:20:11 UTC</update_date>
  <accession/>
  <common_name>Ceftobiprole medocaril</common_name>
  <class>SmallMolecule</class>
  <description>Ceftobiprole medocaril belongs to the beta lactams, a subclass of lactams within the organic compounds. With an average molecular weight of 690.66 g/mol, Ceftobiprole medocaril is a heavy molecule. This organoheterocyclic compound has the chemical formula C26H26N8O11S2.

The compound is identified as a beta-lactam antibacterial used in healthcare, pharmaceuticals, and veterinary products, with intravenous administration as the recorded exposure route. In terms of its biological activity, it acts as an inhibitor for three recorded protein targets: MecA (mecA), Penicillin-binding protein 2B (penA), and Penicillin-binding protein 2X (pbpX).</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C26H26N8O11S2</chemical_formula>
  <average_molecular_weight>690.66</average_molecular_weight>
  <monisotopic_moleculate_weight>690.116246037</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>376653-43-9</cas_registry_number>
  <smiles>[H][C@@]1(NC(=O)C(=N/O)\C2=NSC(N)=N2)C(=O)N2C(C(O)=O)=C(CS[C@]12[H])\C=C1/CCN(C1=O)[C@]1([H])CCN(C1)C(=O)OCC1=C(C)OC(=O)O1</smiles>
  <inchi>InChI=1S/C26H26N8O11S2/c1-10-14(45-26(41)44-10)8-43-25(40)32-4-3-13(7-32)33-5-2-11(20(33)36)6-12-9-46-22-16(21(37)34(22)17(12)23(38)39)28-19(35)15(30-42)18-29-24(27)47-31-18/h6,13,16,22,42H,2-5,7-9H2,1H3,(H,28,35)(H,38,39)(H2,27,29,31)/b11-6+,30-15-/t13-,16-,22-/m1/s1</inchi>
  <inchikey>HFTSMHTWUFCYMJ-YIOMYIDASA-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>Ceftobiprole medocaril Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0145216</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>-0.97</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>690.66</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>690.116246037</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[H][C@@]1(NC(=O)C(=N/O)\C2=NSC(N)=N2)C(=O)N2C(C(O)=O)=C(CS[C@]12[H])\C=C1/CCN(C1=O)[C@]1([H])CCN(C1)C(=O)OCC1=C(C)OC(=O)O1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C26H26N8O11S2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C26H26N8O11S2/c1-10-14(45-26(41)44-10)8-43-25(40)32-4-3-13(7-32)33-5-2-11(20(33)36)6-12-9-46-22-16(21(37)34(22)17(12)23(38)39)28-19(35)15(30-42)18-29-24(27)47-31-18/h6,13,16,22,42H,2-5,7-9H2,1H3,(H,28,35)(H,38,39)(H2,27,29,31)/b11-6+,30-15-/t13-,16-,22-/m1/s1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>HFTSMHTWUFCYMJ-YIOMYIDASA-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:0x00007f7226752598&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB14733</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>135413544</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/>
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