<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-04-14 20:02:05 UTC</creation_date>
  <update_date>2026-05-14 19:46:57 UTC</update_date>
  <accession/>
  <common_name>Abrocitinib</common_name>
  <class>SmallMolecule</class>
  <description>Abrocitinib is an organic compound with the formula C14H21N5O2S and an average molecular weight of 323.42 g/mol. Abrocitinib belongs to the pyrrolo[2,3-d]pyrimidines, a subclass of pyrrolopyrimidines within the organic compounds. This compound is classified as an organoheterocyclic compound.

In terms of its biological activity, abrocitinib acts as an inhibitor of four protein targets: Tyrosine-protein kinase JAK1, Tyrosine-protein kinase JAK2, Tyrosine-protein kinase JAK3, and Non-receptor tyrosine-protein kinase TYK2. Regarding its use and exposure, it is found in or released from one recorded source: healthcare, pharmaceuticals &amp; veterinary products, specifically dermatological preparations. The recorded route of exposure for this compound is oral.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C14H21N5O2S</chemical_formula>
  <average_molecular_weight>323.42</average_molecular_weight>
  <monisotopic_moleculate_weight>323.14159611</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>1622902-68-4</cas_registry_number>
  <smiles>CCCS(=O)(=O)N[C@H]1C[C@H](C1)N(C)C1=C2C=CNC2=NC=N1</smiles>
  <inchi>InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+</inchi>
  <inchikey>IUEWXNHSKRWHDY-PHIMTYICSA-N</inchikey>
  <taxonomy>
    <kingdom/>
    <super_class/>
    <class/>
    <sub_class/>
    <direct_parent/>
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    <substituents/>
    <molecular_framework/>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>0.83</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>323.42</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>323.14159611</value>
      <source>ChemAxon</source>
    </property>
    <property>
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      <value>CCCS(=O)(=O)N[C@H]1C[C@H](C1)N(C)C1=C2C=CNC2=NC=N1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C14H21N5O2S</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>IUEWXNHSKRWHDY-PHIMTYICSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
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  <use_source/>
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  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7227a5f3c0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB14973</drugbank_id>
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