PF-06700841 - Moligand™, ≥95% , Tyrosine-protein kinase JAK1 inhibitor, CAS No.1883299-62-4, Tyrosine-protein kinase JAK1 inhibitor

CAS: 1883299-62-4 Cat. No.: P414192 Formule: C₁₈H₂₁F₂N₇O Poids moléculaire: 389.4 Numéro CE: 973-126-5 PubChem CID: 118878093

GRADE & PURITY Moligand™, ≥95%

Synonyms

GTPL10459 | UNII-3X8387Q25N | Brepocitinib (USAN) | [(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone | compound 23 [PMID: 30113844] | 1883299-62-4 | WHO 11169 | Brepociti

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

GTPL10459 | UNII-3X8387Q25N | Brepocitinib (USAN) | [(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone | compound 23 [PMID: 30113844] | 1883299-62-4 | WHO 11169 | Brepociti

Spécifications et pureté

Moligand™, ≥95%

Mécanismes biochimiques et physiologiques

PF-06700841 (PF-841) is a potent inhibitor of Tyk2 and Jak1 with IC50s of 23 nM, 17 nM, 77 nM for Tyk2, Jak1 and Jak2 respectively. It has appropriate in-family selectivity against JAK2 and JAK3. PF-06700841 blocks IL-23 signal transduction by inhibiting

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Tyrosine-protein kinase JAK1 inhibitor

Pureté

≥95%

Propriétés du produit

• ALogP: 1.608
• Nombre de HBD: 1
• Liaison rotative: 4

Noms et identifiants

• Pubchem Sid: 488202657
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202657
• Sourires canoniques: CN1C=C(C=N1)NC2=NC=CC(=N2)N3CC4CCC(C3)N4C(=O)C5CC5(F)F
• IUPAC Name: [(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
• InChIKey: BUWBRTXGQRBBHG-MJBXVCDLSA-N
• INCHI: 1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1
• Isomères SMILES: CN1C=C(C=N1)NC2=NC=CC(=N2)N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]5CC5(F)F
• CAS alternatif: 2140301-96-6
• PubChem CID: 118878093
• Poids moléculaire: 389.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: N-acylpyrrolidines Dialkylarylamines Aminopyrimidines and derivatives Azepanes Imidolactams Cyclopropanecarboxylic acids and derivatives Tertiary carboxylic acid amides Pyrazoles Heteroaromatic compounds Amino acids and derivatives Secondary amines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - N-acylpyrrolidine - Dialkylarylamine - Aminopyrimidine - Azepane - Cyclopropanecarboxylic acid or derivatives - Pyrimidine - Imidolactam - Azole - Tertiary carboxylic acid amide - Pyrrolidine - Pyrazole - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Secondary amine - Azacycle - Alkyl fluoride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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

Cibles associées (humaines)

TYK2 Tclin Non-receptor tyrosine-protein kinase TYK2 (0 Activities)

Discover Target: TYK2

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

JAK3 Tclin Tyrosine-protein kinase JAK3 (0 Activities)

Discover Target: JAK3

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

JAK1 Tclin Tyrosine-protein kinase JAK1 (0 Activities)

Discover Target: JAK1

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

JAK2 Tclin Tyrosine-protein kinase JAK2 (0 Activities)

Discover Target: JAK2

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

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 78 mg/mL (200.3 mM); Ethanol: 78 mg/mL (200.3 mM); Water: Insoluble
• DMSO (mg/mL) Solubilité maximale: 78
• DMSO (mM) Solubilité maximale: 200.308166409861
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 389.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 389.178 Da
• Monoisotopic Mass: 389.178 Da
• Topological Polar Surface Area: 79.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 609.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1883299-62-4, the molecular formula is C18H21F2N7O, and the molecular weight is 389.4 g/mol. InChIKey BUWBRTXGQRBBHG-MJBXVCDLSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.