DEUCRAVACITINIB

Search structure
Synonyms:
Status: Approved (2022)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: N0A21N6RAU

Structure
InChI Key BZZKEPGENYLQSC-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
NEGATIVE ALLOSTERIC MODULATOR Tyrosine-protein kinase TYK2 negative allosteric modulator Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 2 subfamily
- 193 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
13 0-18 - 0-0 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
13 0-18 - 0-0 -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 26

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Arthritis, Psoriatic 3 D015535 ClinicalTrials
Psoriasis 3 D011565 ClinicalTrials
Colitis, Ulcerative 2 D003093 ClinicalTrials
Lupus Erythematosus, Cutaneous 2 D008178 ClinicalTrials
Lupus Erythematosus, Systemic 2 D008180 ClinicalTrials
Lupus Nephritis 2 D008181 ClinicalTrials
Kidney Diseases 1 D007674 ClinicalTrials
Immune System Diseases 1 D007154 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials

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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