Abrocitinib (PF-04965842) - Moligand™, 10mM in DMSO , Inhibitor of Janus kinase 1;Inhibitor of Janus kinase 2, CAS No.1622902-68-4, Inhibitor of Janus kinase 1;Inhibitor of Janus kinase 2

CAS: 1622902-68-4 Cat. No.: A421972 Summenformel: C₁₄H₂₁N₅O₂S Molekulargewicht: 323.41 EG-Nummer: 817-215-8

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

Abrocitinib;N-[cis-3-(Methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]-1-propanesulfonamide | N-(3-(Methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobutyl)propane-1-sulfonamide, cis- | N-(cis-3-(Methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobu

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

Information

PF-04965842 is a potentJAK1inhibitor with IC50s of 29 nM, 803 nM, > 10 000 nM and 1250 nM for JAK1, JAK2, JAK3 and tyrosine kinase (TYK) 2, respectively.

Targets

JAK1 (Cell-free assay); JAK2 (Cell-free assay); TYK2 (Cell-free assay) 29 nM; 803 nM; 1.253 μM

In vivo

Physicochemical properties and pharmacokinetic parameters of PF-04965842 are examined in rats following doses of 1 mg/kg iv or 3 mg/kg po. Clearance of PF-04965842 is low relative to total liver blood flow (CL = 26.6 mL/min/kg). Vdss = 1.04 L/kg. T_1/2 = 1.1 h. The oral availability of PF-04965842 is 95.6%. PF-04965842 demonstrates efficacy in a dose-responsive manner in a therapeutic rat adjuvant-induced arthritis model.

Specifications

Synonyme

Abrocitinib;N-[cis-3-(Methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]-1-propanesulfonamide | N-(3-(Methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobutyl)propane-1-sulfonamide, cis- | N-(cis-3-(Methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobu

Spezifikationen & Reinheit

Moligand™, 10mM in DMSO

Biochemische und physiologische Mechanismen

Abrocitinib (PF-04965842) is a potent JAK1 inhibitor with IC50s of 29 nM, 803 nM, > 10 000 nM and 1250 nM for JAK1, JAK2, JAK3 and tyrosine kinase (TYK) 2, respectively.

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Inhibitor of Janus kinase 1;Inhibitor of Janus kinase 2

Produkteigenschaften

ALogP

1.7

Namen und Kennungen

Pubchem Sid

528776330

Kanonisches Lächeln

CCCS(=O)(=O)NC1CC(C1)N(C)C2=NC=NC3=C2C=CN3

IUPAC Name

N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide

InChIKey

IUEWXNHSKRWHDY-UHFFFAOYSA-N

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)

Isomere SMILES

CCCS(=O)(=O)NC1CC(C1)N(C)C2=NC=NC3=C2C=CN3

Alternative CAS-Nummer

1622902-68-4

MeSH-Eintrag

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

Molekulargewicht

323.41

Reaxy-Rn

27109944

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27109944&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Pyrrolopyrimidines
      • Subclass Pyrrolo[2,3-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Pyrrolopyrimidines
• Subclass: Pyrrolo[2,3-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolo[2,3-d]pyrimidines
• Alternative Parents: Dialkylarylamines Aminopyrimidines and derivatives Organosulfonamides Organic sulfonamides Imidolactams Pyrroles Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Dialkylarylamine - Aminopyrimidine - Pyrimidine - Organic sulfonic acid amide - Organosulfonic acid amide - Imidolactam - Pyrrole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Azacycle - Organic oxide - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organonitrogen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Zugehörige Ziele (menschlich)

JAK1 Tclin Tyrosine-protein kinase JAK1 (1 Activities)

Discover Target: JAK1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

JAK2 Tclin Tyrosine-protein kinase JAK2 (1 Activities)

Discover Target: JAK2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemische und physikalische Eigenschaften

• Molekulargewicht: 323.420 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 323.142 Da
• Monoisotopic Mass: 323.142 Da
• Topological Polar Surface Area: 99.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 474.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1