Abrocitinib
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MedKoo CAT#: 561484

CAS#: 1622902-68-4 (cis-isomer)

Description: Abrocitinib, also known as PF-04965842, is an oral Janus Kinase 1 inhibitor being investigated for treatment of plaque psoriasis. In January 2022, FDA approved abrocitinib for adults with moderate-to-severe atopic dermatitis


Chemical Structure

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Abrocitinib
CAS# 1622902-68-4 (cis-isomer)

Theoretical Analysis

MedKoo Cat#: 561484
Name: Abrocitinib
CAS#: 1622902-68-4 (cis-isomer)
Chemical Formula: C14H21N5O2S
Exact Mass: 323.1416
Molecular Weight: 323.41
Elemental Analysis: C, 51.99; H, 6.55; N, 21.65; O, 9.89; S, 9.91

Price and Availability

Size Price Availability Quantity
5.0mg USD 90.0 Ready to ship
10.0mg USD 150.0 Ready to ship
25.0mg USD 250.0 Ready to ship
50.0mg USD 450.0 Ready to ship
100.0mg USD 750.0 Ready to ship
200.0mg USD 1250.0 Ready to ship
500.0mg USD 2450.0 Ready to ship
1.0g USD 3850.0 Ready to ship
2.0g USD 6450.0 Ready to ship
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Related CAS #: 2204280-33-9 (trans-isomer)   1622902-68-4 (cis-isomer)    

Synonym: PF-04965842; PF 04965842; PF04965842; Abrocitinib;

IUPAC/Chemical Name: N-((1s,3s)-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclobutyl)propane-1-sulfonamide

InChi Key: IUEWXNHSKRWHDY-PHIMTYICSA-N

InChi Code: 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+

SMILES Code: CCCS(=O)(N[C@H]1C[C@@H](N(C)C2=C3C(NC=C3)=NC=N2)C1)=O

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO

Shelf Life: >2 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001

Biological target: Abrocitinib (PF-0496542) is a selective JAK1 inhibitor, with IC50s of 29 and 803 nM for JAK1 and JAK2, respectively
In vitro activity: TBD
In vivo activity: TBD

Solubility Data

Solvent Max Conc. mg/mL Max Conc. mM
Solubility
DMSO 100.0 309.2

Preparing Stock Solutions

The following data is based on the product molecular weight 323.41 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Formulation protocol: TBD
In vitro protocol: TBD
In vivo protocol: TBD

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1: Schmieder GJ, Draelos ZD, Pariser DM, Banfield C, Cox L, Hodge M, Kieras E, Parsons-Rich D, Menon S, Salganik M, Page K, Peeva E. Efficacy and safety of the Janus Kinase 1 inhibitor PF-04965842 in patients with moderate to severe psoriasis: phase 2, randomized, double-blind, placebo-controlled study. Br J Dermatol. 2017 Sep 26. doi: 10.1111/bjd.16004. [Epub ahead of print] PubMed PMID: 28949012.