DECERNOTINIB

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Synonyms
Status
Molecule Category Free-form
UNII MZK2GP0RHK
EPA CompTox DTXSID70241504

Structure

InChI Key ASUGUQWIHMTFJL-QGZVFWFLSA-N
Smiles CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19F3N6O
Molecular Weight 392.39
AlogP 3.28
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 95.59
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase JAK3 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 1.2-932 - 2.5-13 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 1.2-932 - 2.5-13 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.2-932 - 2.5-13 -
Mus musculus
- 50 - - -

Cross References

Resources Reference
ChEMBL CHEMBL3039513
DrugBank DB12566
FDA SRS MZK2GP0RHK
Guide to Pharmacology 8309
PDB VJK
PubChem 59422203
SureChEMBL SCHEMBL2630387
ZINC ZINC000096941867
CONTENTS