ABROCITINIB

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Synonyms
Status
Molecule Category Free-form
UNII 73SM5SF3OR

Structure

InChI Key IUEWXNHSKRWHDY-PHIMTYICSA-N
Smiles CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChI
InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H21N5O2S
Molecular Weight 323.42
AlogP 1.25
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 90.98
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase JAK1 inhibitor INHIBITOR Other PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 5.1-803 - - 61
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 5.1-803 - - 61
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5.1-803 - - 61

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL3655081
DrugBank DB14973
FDA SRS 73SM5SF3OR
Guide to Pharmacology 9991
PDB D7D
PubChem 78323835
SureChEMBL SCHEMBL15970412
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