JNJ-67856633 - Moligand™, ≥98% , Inhibitor of Janus kinase 2;Inhibitor of MALT1 paracaspase, CAS No.2230273-76-2, Inhibitor of Janus kinase 2;Inhibitor of MALT1 paracaspase

CAS: 2230273-76-2 Cat. No.: J420001 Peso molecular: 467.32 Número EC: 874-813-1

GRADE & PURITY Moligand™, ≥98%

Synonyms

APWRZPQBPCAXFP-UHFFFAOYSA-N | SAFIMALTIB [INN] | safimaltib | SCHEMBL23417687 | 1-(1-Oxo-1,2-dihydro-5-isoquinolyl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridyl]pyrazole-4-carboxamide | GTPL11883 | Safimaltib [WHO-DD] | MFCD34475932 | L9790S42AI |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

APWRZPQBPCAXFP-UHFFFAOYSA-N | SAFIMALTIB [INN] | safimaltib | SCHEMBL23417687 | 1-(1-Oxo-1, 2-dihydro-5-isoquinolyl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridyl]pyrazole-4-carboxamide | GTPL11883 | Safimaltib [WHO-DD] | MFCD34475932 | L9790S42AI |

Especificaciones y pureza

Moligand™, ≥98%

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

Inhibitor of Janus kinase 2;Inhibitor of MALT1 paracaspase

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504773174
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773174
• Sonrisas canónicas: C1=CC2=C(C=CNC2=O)C(=C1)N3C(=C(C=N3)C(=O)NC4=CC(=NC=C4)C(F)(F)F)C(F)(F)F
• IUPAC Name: 1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)pyridin-4-yl]pyrazole-4-carboxamide
• InChIKey: APWRZPQBPCAXFP-UHFFFAOYSA-N
• INCHI: 1S/C20H11F6N5O2/c21-19(22,23)15-8-10(4-6-27-15)30-18(33)13-9-29-31(16(13)20(24,25)26)14-3-1-2-12-11(14)5-7-28-17(12)32/h1-9H,(H,28,32)(H,27,30,33)
• Isómeros SMILES: C1=CC2=C(C=CNC2=O)C(=C1)N3C(=C(C=N3)C(=O)NC4=CC(=NC=C4)C(F)(F)F)C(F)(F)F
• Peso molecular: 467.32
• Reaxy-Rn: 32944715
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32944715&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Pyrazole-4-carboxamides Polyhalopyridines Pyridinones Dihydropyridines 2-halopyridines N-acyl amines Benzenoids Vinylogous amides Secondary ketimines Heteroaromatic compounds Lactams Propargyl-type 1,3-dipolar organic compounds Hydrazones Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Pyrazole-4-carboxamide - Polyhalopyridine - 2-halopyridine - Pyridinone - Dihydropyridine - Benzenoid - Pyridine - N-acyl-amine - Heteroaromatic compound - Vinylogous amide - Secondary ketimine - Azole - Lactam - Ketimine - Carboxamide group - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrazone - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Imine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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)

MALT1 Tchem Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (0 Activities)

Discover Target: MALT1

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

• Peso molecular: 467.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 467.082 Da
• Monoisotopic Mass: 467.082 Da
• Topological Polar Surface Area: 88.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 788.000
• 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