Dasatinib hydrochloride - ≥99% , CAS No.854001-07-3

CAS: 854001-07-3 Cat. No.: D413253 Formula: C₂₂H₂₇Cl₂N₇O₂S Peso molecolare: 524.47

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

Panoramica

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

Sinonimi

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

Specifiche e purezza

≥99%

Meccanismi biochimici e fisiologici

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.

Condizioni di conservazione di stoccaggio

Store at -20°C,Argon charged

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥99%

Proprietà del prodotto

• ALogP: 3.821
• hba_count: 4
• Conteggio HBD: 3
• Legame rotabile: 7

Nomi e identificatori

• Pubchem Sid: 504766453
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766453
• Sorrisi canonici: 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
• Isomeri SMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO.Cl
• Peso molecolare: 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
    • 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 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: Solubility (25°C) In vitro DMSO: 100 mg/mL (190.66 mM); Water: 42 mg/mL (80.08 mM); Ethanol: Insoluble
• DMSO (mg/mL) Solubilità massima: 100
• DMSO (mM) Solubilità massima: 190.668675043377
• Acqua (mg/mL) Solubilità massima: 11
• Acqua (mM) Solubilità massima: 20.9735542547715
• Peso molecolare: 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