itacitinib

Ligand id: 8364

Name: itacitinib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 119.62
Molecular weight 553.2
XLogP 1.85
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
International Nonproprietary Names
INN number INN
10313 itacitinib
Synonyms
Examlpe 294 [WO2011112662] | INCB-039110
Database Links
PubChem CID 53380437
Search Google for chemical match using the InChIKey KTBSXLIQKWEBRB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KTBSXLIQKWEBRB
Search PubMed clinical trials itacitinib
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Search UniChem for chemical match using the InChIKey KTBSXLIQKWEBRB-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone KTBSXLIQKWEBRB
Comments
Itacitinib (INCB039110) is a potent and selective inhibitor of Janus kinase 1 (JAK1). Design and synthesis of this compound is claimed in patent WO2011112662 where it is Example 294 [1].