Dasatinib (mono-hidrato) - ≥98% , CAS No.863127-77-9

CAS: 863127-77-9 Cat. No.: D341181 Fórmula: C₂₂H₂₆ClN₇O₂S • (H₂O₎ Peso molecular: 506.03 Número CE: 638-874-6

GRADE & PURITY ≥98%

Synonyms

AM20030145 | dasatinib.H2O | A16320 | N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide--water (1/1) | DTXSID50235486 | 863127-77-9 (hydrate) | BD164354 | DASATINIB [JAN] | Dasati

Storage

Armazenar a -20°C, carregado com árgon

Shipped In

Arca de gelo + almofadas de gelo

Visão geral

O dasatinib é um inibidor derivado do 2-aminotiazol das quinases da família Src. O dasatinib inibe a atividade da tirosina quinase c-Abl e Bcr-Abl e mostra eficácia contra as mutações Bcr-Abl resistentes ao imatinib.

Specifications

Sinónimos

AM20030145 | dasatinib.H2O | A16320 | N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide--water (1/1) | DTXSID50235486 | 863127-77-9 (hydrate) | BD164354 | DASATINIB [JAN] | Dasati

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Armazenar a -20°C, carregado com árgon

Enviado em

Arca de gelo + almofadas de gelo

Nota

Uma vez separada esta solução em alíquotas, o produto pode ser armazenado até duas semanas a 4°C e até seis meses a -80°C.

Pureza

≥98%

Propriedades do produto

• Dados Ki: Tyrosine-protein kinase LCK: Ki= 0.064 nM (mouse); Hck: Ki= 0.316 nM (human); SRMS: Ki= 0.631 nM (human); SIK2: Ki= 0.794 nM (human); PDGFRA: Ki= 1.26 nM (human)

Nomes e identificadores

• Pubchem Sid: 504766530
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766530
• Sorrisos canónicos: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO.O
• 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;hydrate
• InChIKey: XHXFZZNHDVTMLI-UHFFFAOYSA-N
• INCHI: 1S/C22H26ClN7O2S.H2O/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);1H2
• SMILES isoméricas: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO.O
• CAS alternativo: 863127-77-9
• Termos de entrada MeSH: (18F)-N-(2-chloro-6-methylphenyl)-2-(6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-ylamino)thiazole-5-carboxamide;354825, BMS;BMS 354825;BMS-354825;BMS354825;dasatinib;N-(2-chloro-6-methylphenyl)-2-(6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methyl
• Peso molecular: 506.03
• Reaxy-Rn: 14444783
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14444783&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: N-arylpiperazines Thiazolecarboxamides 2-heteroaryl carboxamides Dialkylarylamines 2,5-disubstituted thiazoles Toluenes Aminopyrimidines and derivatives Chlorobenzenes N-alkylpiperazines 2-amino-1,3-thiazoles Aryl chlorides Imidolactams Heteroaromatic compounds Trialkylamines Amino acids and derivatives Secondary carboxylic acid amides 1,2-aminoalcohols Azacyclic compounds Secondary amines Hydrocarbon derivatives Organopnictogen compounds Primary alcohols Organochlorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - N-arylpiperazine - 2-heteroaryl carboxamide - Thiazolecarboxamide - Thiazolecarboxylic acid or derivatives - Dialkylarylamine - Halobenzene - 2,5-disubstituted 1,3-thiazole - Chlorobenzene - Aminopyrimidine - Toluene - N-alkylpiperazine - 1,4-diazinane - Piperazine - Pyrimidine - Aryl chloride - Aryl halide - 1,3-thiazol-2-amine - Imidolactam - Heteroaromatic compound - Thiazole - Azole - Amino acid or derivatives - Tertiary amine - 1,2-aminoalcohol - Tertiary aliphatic amine - Carboxamide group - Secondary carboxylic acid amide - Alkanolamine - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Amine - Organic nitrogen compound - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Descrição: 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: hydrate

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

Propriedades químicas e físicas

• Solubilidade: Soluble in water (5.06 mg/ml), ethanol (poorly), and DMSO (200 mg/ml).
• Índice de refração: n20D1.69 (Predicted)
• Ponto de fusão (°C): 261-285° C
• Peso molecular: 506.000 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 505.166 Da
• Monoisotopic Mass: 505.166 Da
• Topological Polar Surface Area: 136.000 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