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].
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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
Search Google for chemical match using the InChIKey ASUGUQWIHMTFJL-QGZVFWFLSA-N
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SynPHARM 81944 (in complex with Janus kinase 2)
85295 (in complex with Janus kinase 2)
UniChem Compound Search for chemical match using the InChIKey ASUGUQWIHMTFJL-QGZVFWFLSA-N
UniChem Connectivity Search for chemical match using the InChIKey ASUGUQWIHMTFJL-QGZVFWFLSA-N