GRADE & PURITY ≥99%

Synonyms

BMS-354825 HCl5-​Thiazolecarboxamide,N-​(2-​chloro-​6-​methylphenyl)​-​2-​[[6-​[4-​(2-​hydroxyethyl)​-​1-​piperazinyl]​-​2-​methyl-​4-​pyrimidinyl]​amino]​-​,hydrochloride (1:1)

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Descripción general

Information

Dasatinib hydrochloride (BMS-354825) is the hydrochloride salt form of dasatinib, an inhibitor that targetsAbl, Src and c-Kit, with IC50 of <1 nM, 0.8 nM and 79 nM in cell-free assays, respectively.

Targets

Abl (Cell-free assay); Src (Cell-free assay); c-Kit (D816V) (Cell-free assay); c-Kit (wt) (Cell-free assay) 0.6 nM; 0.8 nM; 37 nM; 79 nM

Specifications

Sinónimos

BMS-354825 HCl5-​Thiazolecarboxamide, N-​(2-​chloro-​6-​methylphenyl)​-​2-​[[6-​[4-​(2-​hydroxyethyl)​-​1-​piperazinyl]​-​2-​methyl-​4-​pyrimidinyl]​amino]​-​, hydrochloride (1:1)

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

Dasatinib hydrochloride (BMS-354825) is the hydrochloride salt form of dasatinib, an inhibitor that targets Abl, Src and c-Kit, with IC50 of <1 nM, 0.8 nM and 79 nM in cell-free assays, respectively.

Condiciones de almacenamiento de almacenamiento

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.

Pureza

≥99%

Propiedades del producto

• ALogP: 3.821
• hba_count: 4
• Recuento HBD: 3
• Enlace rotable: 7

Nombres e identificadores

• Pubchem Sid: 504766453
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766453
• Sonrisas canónicas: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO.Cl
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;hydrochloride
• InChIKey: MSCGWICDJYLQOJ-UHFFFAOYSA-N
• INCHI: 1S/C22H26ClN7O2S.ClH/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31;/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27);1H
• Isómeros SMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO.Cl
• Peso molecular: 524.47
• Reaxy-Rn: 9978134
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9978134&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: N-arylpiperazines Dialkylarylamines 2-heteroaryl carboxamides Thiazolecarboxamides Aminopyrimidines and derivatives Chlorobenzenes Toluenes N-alkylpiperazines 2,5-disubstituted thiazoles Imidolactams Aryl chlorides 2-amino-1,3-thiazoles Heteroaromatic compounds Amino acids and derivatives Secondary carboxylic acid amides Trialkylamines 1,2-aminoalcohols Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organochlorides Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - N-arylpiperazine - 2-heteroaryl carboxamide - Thiazolecarboxamide - Thiazolecarboxylic acid or derivatives - Dialkylarylamine - 2,5-disubstituted 1,3-thiazole - Aminopyrimidine - Toluene - Halobenzene - N-alkylpiperazine - Chlorobenzene - Imidolactam - Aryl chloride - Piperazine - 1,4-diazinane - Aryl halide - Pyrimidine - 1,3-thiazol-2-amine - Thiazole - Azole - Heteroaromatic compound - 1,2-aminoalcohol - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Azacycle - Alkanolamine - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Hydrochloride - Alcohol - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Amine - Primary alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = 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

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 100 mg/mL (190.66 mM); Water: 42 mg/mL (80.08 mM); Ethanol: Insoluble
• DMSO (mg/ml) Solubilidad máxima: 100
• DMSO (mM) Solubilidad máxima: 190.668675043377
• Agua (mg/ml) Solubilidad máxima: 11
• Agua (mM) Solubilidad máxima: 20.9735542547715
• Peso molecular: 524.500 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 523.132 Da
• Monoisotopic Mass: 523.132 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 642.000
• 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

XLogP3