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Abrocitinib

CAT: 1596-AR-A05149-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A05149-06Size:250 Units
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CAS Number
1622902-68-4
Synonyms
N- ((1s,3s) -3- (Methyl (7H-pyrrolo[2,3-d]pyrimidin-4-yl) amino) cyclobutyl) propane-1-sulfonamide
Molecular Formula
C14H21N5O2S
Molecular Weight
323.4
API Name
Abrocitinib

Chemical Information

N-(cis-3-(Methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobutyl)-1-propanesulfonamide

Abrocitinib is an oral small-molecule inhibitor of Janus kinase 1 (JAK1). Janus kinases are intracellular enzymes involved in transduction pathways that regulate hematopoiesis and immune cell function. The Janus kinase (JAK)–signal transducer and activator of transcription (STAT) signalling pathway plays a central role in the pathogenesis of a variety of autoimmune and inflammatory diseases, including atopic dermatitis, a chronic inflammatory skin disease with complex pathogenesis. Atopic dermatitis is characterized by epidermal hyperplasia, skin barrier dysfunction, and the aberrant activation of immune cells. Patients with moderate-to-severe atopic dermatitis report reduced quality of life and often face limited treatment options. JAK inhibitors recently attracted more attention as potential treatments for inflammatory disorders, as JAK inhibition is associated with rapid and sustained anti-inflammatory efects. Abrocitinib was approved by the European Commission on December 10, 2021, for the treatment of moderate-to-severe atopic dermatitis (AD) in adults who are candidates for systemic therapy. On January 14, 2022, the FDA approved abrocitinib for the treatment of refractory, moderate-to-severe AD in adults whose disease is not adequately controlled with other systemic drug products, including biologics, or when the use of those therapies is inadvisable. Health Canada also approved the use of abrocitinib in pediatric patients 12 years and older.

CAS Number1622902-68-4
PubChem CID78323835
IUPAC NameN-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide
Molecular FormulaC14H21N5O2S
Molecular Weight323.42
XLogP1.7
Topological Polar Surface Area99.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count22
Formal Charge0
Complexity474
SMILES
CCCS(=O)(=O)NC1CC(C1)N(C)C2=NC=NC3=C2C=CN3
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)
InChIKey
IUEWXNHSKRWHDY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(cis-3-(Methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobutyl)-1-propanesulfonamide
CAS: 1622902-68-4
CID: 78323835
Formula: C14H21N5O2S
MW: 323.42
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight323.42
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass323.14159610
Monoisotopic Mass323.14159610
Topological Polar Surface Area99.4 Ų
Heavy Atom Count22
Formal Charge0
Complexity474
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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