decernotinib   Click here for help

GtoPdb Ligand ID: 8309

Synonyms: adelatinib | VRT-831509 | VX-509
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Decernotinib is a selective inhibitor of Janus kinase 3 (JAK3) [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 95.59
Molecular weight 392.16
XLogP 3.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCC(C(=O)NCC(F)(F)F)(Nc1ccnc(n1)c1c[nH]c2c1cccn2)C
Isomeric SMILES CC[C@](C(=O)NCC(F)(F)F)(Nc1ccnc(n1)c1c[nH]c2c1cccn2)C
InChI InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1
InChI Key ASUGUQWIHMTFJL-QGZVFWFLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(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 Click here for help
INN number INN
9668 decernotinib
Synonyms Click here for help
adelatinib | VRT-831509 | VX-509
Database Links Click here for help
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
Search PubMed titles decernotinib
Search PubMed titles/abstracts decernotinib
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)
85295 (in complex with Janus kinase 2)