DEUCRAVACITINIB

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Synonyms
Status
Molecule Category Free-form
UNII N0A21N6RAU

Structure

InChI Key BZZKEPGENYLQSC-UHFFFAOYSA-N
Smiles CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChI
InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22N8O3
Molecular Weight 422.45
AlogP 1.73
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 135.95
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase TYK2 negative allosteric modulator NEGATIVE ALLOSTERIC MODULATOR Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
13 0.2-615 - 0.02-0.02 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
13 0.2-615 - 0.02-0.02 -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 2 subfamily
- 193 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 26
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
13 0.2-615 - 0.02-0.02 26
Mus musculus
- 100 - - 70-99

Target Conservation

Protein: Tyrosine-protein kinase TYK2
Description: Non-receptor tyrosine-protein kinase TYK2
Organism : Homo sapiens
P29597 ENSG00000105397

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL4596392
FDA SRS N0A21N6RAU
PDB LB7
PubChem 134821691
ChEMBL CHEMBL4435170
FDA SRS N0A21N6RAU
Guide to Pharmacology 10432
PubChem 134821691
SureChEMBL SCHEMBL20520348
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