PF-06700841

Ligand id: 10459

Name: PF-06700841

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 79.18
Molecular weight 389.18
XLogP 2.37
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
Synonyms
brepocitinib (proposed INN) | compound 23 [PMID: 30113844] | PF06700841
Comments
PF-06700841 is a dual Janus kinase 1 (JAK1) and TYK2 inhibitor [1]. Its chemical structure matches the IUPAC name that was submitted to the WHO for INN brepocitinib as revealed in INN proposed list 121 (August 2019). It is proposed for treating autoimmune and other inflammatory conditions. PF-06700841 is a Type 1 ATP site inhibitor.
Database Links
CAS Registry No. 1883299-62-4 (source: WHO INN record)
GtoPdb PubChem SID 385612219
PubChem CID 118878093
RCSB PDB Ligand G4J
Search Google for chemical match using the InChIKey BUWBRTXGQRBBHG-MJBXVCDLSA-N
Search Google for chemicals with the same backbone BUWBRTXGQRBBHG
Search UniChem for chemical match using the InChIKey BUWBRTXGQRBBHG-MJBXVCDLSA-N
Search UniChem for chemicals with the same backbone BUWBRTXGQRBBHG