Defactinib hydrochloride - Moligand™, ≥98% , CAS No.1073160-26-5

CAS: 1073160-26-5 Cat. No.: D650233 Fórmula: C₂₀H₂₂ClF₃N₈O₃S Peso molecular: 546.95

CALIDAD & PUREZA Moligand™, ≥98%

Synonyms

N-Methyl-4-((4-(((3-(N-methylmethylsulfonamido)pyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide hydrochloride | PF 04554878 hydrochloride | VS-6063 HYDROCHLORIDE

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Descripción general

Defactinib hydrochloride (VS-6063 hydrochloride; PF 04554878 hydrochloride) is a novel FAK inhibitor, which inhibits FAK phosphorylation at the Tyr397 site in a time- and dose-dependent manner.

Especificaciones

Sinónimos

N-Methyl-4-((4-(((3-(N-methylmethylsulfonamido)pyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide hydrochloride | PF 04554878 hydrochloride | VS-6063 HYDROCHLORIDE

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

Defactinib hydrochloride (VS-6063 hydrochloride; PF 04554878 hydrochloride) is a novel FAK inhibitor, which inhibits FAK phosphorylation at the Tyr397 site in a time- and dose-dependent manner.

Condiciones de almacenamiento de almacenamiento

Protected from light,Store at -20°C,Argon charged

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

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

528764267

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528764267

Sonrisas canónicas

CNC(=O)C1=CC=C(C=C1)NC2=NC=C(C(=N2)NCC3=NC=CN=C3N(C)S(=O)(=O)C)C(F)(F)F.Cl

IUPAC Name

N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;hydrochloride

InChIKey

RCHQNUQAHJNRBY-UHFFFAOYSA-N

INCHI

1S/C20H21F3N8O3S.ClH/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34;/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30);1H

Isómeros SMILES

CNC(=O)C1=CC=C(C=C1)NC2=NC=C(C(=N2)NCC3=NC=CN=C3N(C)S(=O)(=O)C)C(F)(F)F.Cl

CAS alternativo

1073160-26-5；1073154-85-4

Peso molecular

546.95

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Aniline and substituted anilines Benzoyl derivatives Aminopyrimidines and derivatives Pyrazines Organosulfonamides Organic sulfonamides Imidolactams Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organofluorides Organooxygen compounds Amines Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoyl - Aniline or substituted anilines - Aminopyrimidine - Pyrazine - Pyrimidine - Imidolactam - Organosulfonic acid amide - Organic sulfonic acid amide - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Hydrochloride - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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

Propiedades químicas y físicas

• Solubilidad: DMSO : ≥ 25 mg/mL (45.71 mM) H2O : <0.1 mg/mL (insoluble)
• Sensibilidad: light & Moisture sensitive
• Peso molecular: 547.000 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 8
• Exact Mass: 546.118 Da
• Monoisotopic Mass: 546.118 Da
• Topological Polar Surface Area: 150.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 804.000
• 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: 2

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