Dasatinib (monohydrate) - 10mM in DMSO , CAS No.863127-77-9

CAS: 863127-77-9 Cat. No.: D426403 Fórmula: C₂₂H₂₆ClN₇O₂S • (H₂O₎ Peso molecular: 506.03 Número EC: 638-874-6

CALIDAD & PUREZA 10mM in DMSO

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

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Dasatinib is a 2-aminothiazole-derived inhibitor of Src family kinases. Dasatinib inhibits c-Abl and Bcr-Abl tyrosine kinase activity and shows efficacy against imatinib-resistant Bcr-Abl mutations.

Especificaciones

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

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Propiedades del producto

Datos 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)

Nombres e identificadores

Pubchem Sid

528775782

Sonrisas canónicas

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

Isómeros SMILES

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

Términos 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
    • 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 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
• 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: 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

Propiedades químicas y físicas

• Índice de refracción: n20D1.69 (Predicted)
• Punto de fusión (°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