oclacitinib

Ligand id: 9696

Name: oclacitinib

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 99.36
Molecular weight 337.16
XLogP 1.9
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
International Nonproprietary Names
INN number INN
9469 oclacitinib
Synonyms
Apoquel® (veterinary use) | PF-03394197
Comments
Oclacitinib is a pan-Janus kinase (JAK) inhibitor. It is approved as a veterinary drug for treating nonspecific allergic dermatitis and atopic dermatitis in dogs. We drew the structure as depicted in the WHO INN record for oclacitinib. SMILES generated from the INN structure resolve to PubChem CID 44631938 through structure match, but note that this CID is a tautomer/isomer without specified stereochemistry. The oclacitinib structure also resolves to example 1A claimed in patent WO2010020905, in which the possibility of cis/trans isomers is noted [1]. Administered as oclacitinib maleate (PF-03394197-11, PubChem CID 44631937).
Database Links
BindingDB Ligand 185700
ChEMBL Ligand CHEMBL2103874
GtoPdb PubChem SID 348353655
Search Google for chemical match using the InChIKey HJWLJNBZVZDLAQ-HAQNSBGRSA-N
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Search UniChem for chemical match using the InChIKey HJWLJNBZVZDLAQ-HAQNSBGRSA-N
Search UniChem for chemicals with the same backbone HJWLJNBZVZDLAQ