decernotinib

Ligand id: 8309

Name: decernotinib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 95.59
Molecular weight 392.16
XLogP 2.85
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
International Nonproprietary Names
INN number INN
9668 decernotinib
Synonyms
adelatinib | VRT-831509 | VX-509
Database Links
CAS Registry No. 944842-54-0 (source: Scifinder)
ChEMBL Ligand CHEMBL3039513
GtoPdb PubChem SID 252166521
PubChem CID 59422203
RCSB PDB Ligand VJK
Search Google for chemical match using the InChIKey ASUGUQWIHMTFJL-QGZVFWFLSA-N
Search Google for chemicals with the same backbone ASUGUQWIHMTFJL
Search PubMed clinical trials decernotinib
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Search UniChem for chemical match using the InChIKey ASUGUQWIHMTFJL-QGZVFWFLSA-N
Search UniChem for chemicals with the same backbone ASUGUQWIHMTFJL
SynPHARM 81944 (in complex with Janus kinase 2)
Comments
Decernotinib is a selective inhibitor of Janus kinase 3 (JAK3) [1].