UPADACITINIB

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L04AA44
UNII 4RA0KN46E0

Structure

InChI Key WYQFJHHDOKWSHR-MNOVXSKESA-N
Smiles CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChI
InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H19F3N6O
Molecular Weight 380.37
AlogP 2.91
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 78.32
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
Janus Kinase (JAK) inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 8-608 - 0.89 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 8-608 - 0.89 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
14 8-608 - 0.89 -

Target Conservation

Protein: Janus Kinase (JAK)
Description: Tyrosine-protein kinase JAK2
Organism : Homo sapiens
O60674 ENSG00000096968
Protein: Janus Kinase (JAK)
Description: Tyrosine-protein kinase JAK1
Organism : Homo sapiens
P23458 ENSG00000162434
Protein: Janus Kinase (JAK)
Description: Non-receptor tyrosine-protein kinase TYK2
Organism : Homo sapiens
P29597 ENSG00000105397

Cross References

Resources Reference
ChEMBL CHEMBL3622821
DrugBank DB15091
DrugCentral 5346
FDA SRS 4RA0KN46E0
Guide to Pharmacology 9246
PubChem 58557659
SureChEMBL SCHEMBL9991056
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