BARICITINIB

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L04AA37
UNII ISP4442I3Y
EPA CompTox DTXSID30152228

Structure

InChI Key XUZMWHLSFXCVMG-UHFFFAOYSA-N
Smiles CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChI
InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H17N7O2S
Molecular Weight 371.43
AlogP 1.1
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 120.56
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase JAK1 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- - 8.2-120 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 0.29-787 - - 94.3-96
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 0.29-787 - - 94.3-96
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.29-787 8.2-120 - 94.3-96

Target Conservation

Protein: Tyrosine-protein kinase JAK2
Description: Tyrosine-protein kinase JAK2
Organism : Homo sapiens
O60674 ENSG00000096968
Protein: Tyrosine-protein kinase JAK1
Description: Tyrosine-protein kinase JAK1
Organism : Homo sapiens
P23458 ENSG00000162434

Cross References

Resources Reference
ChEBI 95341
ChEMBL CHEMBL2105759
DrugBank DB11817
DrugCentral 5202
FDA SRS ISP4442I3Y
Guide to Pharmacology 7792
PDB 3JW
PubChem 44205240
SureChEMBL SCHEMBL871150
ZINC ZINC000073069247
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