abrocitinib

Ligand id: 9991

Name: abrocitinib

Structure and Physico-chemical Properties

2D Structure
Click here for structure editor
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 99.36
Molecular weight 323.14
XLogP 2.05
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide
International Nonproprietary Names
INN number INN
11012 abrocitinib
Synonyms
compound 25 [PMID: 29298069] | PF-04965842 | PF04965842
Comments
Abrocitinib (PF-04965842) is an investigational JAK inhibitor [2]. X-ray crystal structures of PF-04965842 bound to both JAK1 and JAK2 have been deposited with the Protein DataBank (accession IDs 6BBU and 6BBV respectively). We used the SMILES string supplied with the article in which the structure was declared [2] to generate our representation of the chemical structure. PubChem CID 78323835 represents the strucutre without specified stereochemistry.
Abrocitinib is an immunokinase inhibitor that is is late stage clinical trials for the potential treatment of immune-mediated diseases.
Database Links
BindingDB Ligand 159748
ChEMBL Ligand CHEMBL3655081
GtoPdb PubChem SID 374883878
RCSB PDB Ligand D7D
Search Google for chemical match using the InChIKey IUEWXNHSKRWHDY-PHIMTYICSA-N
Search Google for chemicals with the same backbone IUEWXNHSKRWHDY
Search PubMed clinical trials abrocitinib
Search PubMed titles abrocitinib
Search PubMed titles/abstracts abrocitinib
Search UniChem for chemical match using the InChIKey IUEWXNHSKRWHDY-PHIMTYICSA-N
Search UniChem for chemicals with the same backbone IUEWXNHSKRWHDY
SynPHARM 85286 (in complex with Janus kinase 2)