(3S,4S)-Tofacitinib - ≥96% , CAS No.1092578-47-6

CAS: 1092578-47-6 Cat. No.: T127245 Peso molecular: 312.37 PubChem CID: 20111936

GRADE & PURITY ≥96%

Synonyms

1-PIPERIDINEPROPANENITRILE, 4-METHYL-3-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-.BETA.-OXO-, (3S,4S)- | 3-[(3S,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile | NCGC00348153-01 | racemic-Tasocitinib |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Tofacitinib is a novel inhibitor of JAK3 with IC50 of 1 nM, 20- to 100-fold less potent against JAK2 and JAK1.

Specifications

Sinónimos

1-PIPERIDINEPROPANENITRILE, 4-METHYL-3-(METHYL-7H-PYRROLO(2, 3-D)PYRIMIDIN-4-YLAMINO)-.BETA.-OXO-, (3S, 4S)- | 3-[(3S, 4S)-4-methyl-3-[methyl(7H-pyrrolo[2, 3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile | NCGC00348153-01 | racemic-Tasocitinib |

Especificaciones y pureza

≥96%

Mecanismos bioquímicos y fisiológicos

Tasocitinib also known as CP690550 is an JAK kinase inhibitor. An IC50 estimated at 0.2 μM for PV patient progenitor cells.

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.

Tipo de acción

INHIBITOR

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 488199775
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199775
• Sonrisas canónicas: CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N
• IUPAC Name: 3-[(3S,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
• InChIKey: UJLAWZDWDVHWOW-WCQYABFASA-N
• INCHI: 1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m0/s1
• Isómeros SMILES: C[C@H]1CCN(C[C@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N
• PubChem CID: 20111936
• Peso molecular: 312.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass N-acylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acylpiperidines
• Alternative Parents: Pyrrolo[2,3-d]pyrimidines Dialkylarylamines Aminopyrimidines and derivatives Aminopiperidines Imidolactams Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-piperidine - Pyrrolo[2,3-d]pyrimidine - Pyrrolopyrimidine - Dialkylarylamine - 3-aminopiperidine - Aminopyrimidine - Pyrimidine - Imidolactam - Pyrrole - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Nitrile - Carbonitrile - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Cyanide - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.
• 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)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)

Discover Target: JAK3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)

Discover Target: JAK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CAMK4 Tbio CaM kinase IV (2116 Activities)

Discover Target: CAMK4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

STK16 Tchem Serine/threonine-protein kinase 16 (910 Activities)

Discover Target: STK16

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO 100 mg/mL Ethanol 100 mg/mL
• Peso molecular: 312.370 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 312.17 Da
• Monoisotopic Mass: 312.17 Da
• Topological Polar Surface Area: 88.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 488.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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