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 Peso molecular: 389.4 Número EC: 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

Sinónimos

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

Especificaciones y pureza

Moligand™, ≥95%

Mecanismos bioquímicos y fisiológicos

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

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Tyrosine-protein kinase JAK1 inhibitor

Pureza

≥95%

Propiedades del producto

• ALogP: 1.608
• Recuento HBD: 1
• Enlace rotable: 4

Nombres e identificadores

• Pubchem Sid: 488202657
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202657
• Sonrisas canónicas: 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
• Isómeros SMILES: CN1C=C(C=N1)NC2=NC=CC(=N2)N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]5CC5(F)F
• CAS alternativo: 2140301-96-6
• PubChem CID: 118878093
• Peso molecular: 389.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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)

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 78 mg/mL (200.3 mM); Ethanol: 78 mg/mL (200.3 mM); Water: Insoluble
• DMSO (mg/ml) Solubilidad máxima: 78
• DMSO (mM) Solubilidad máxima: 200.308166409861
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 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