ABROCITINIB

Search structure
Synonyms:
Status: Approved (2022)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 73SM5SF3OR

Structure
InChI Key IUEWXNHSKRWHDY-PHIMTYICSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Tyrosine-protein kinase JAK1 inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 36-7178 - - 61
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 36-7178 - - 61
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 1200 - - -
Enzyme Oxidoreductase
- 6000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Psoriasis 2 D011565 ClinicalTrials
Granuloma Annulare 2 D016460 ClinicalTrials
Diabetes Mellitus, Type 1 2 D003922 ClinicalTrials
Sarcoidosis 2 D012507 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials
Kidney Diseases 1 D007674 ClinicalTrials
Food Hypersensitivity 1 D005512 ClinicalTrials
Stevens-Johnson Syndrome 1 D013262 ClinicalTrials

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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