N-Deshydroxyethyl Dasatinib - ≥98% , CAS No.910297-51-7

CAS: 910297-51-7 Cat. No.: N338782 Formula: C20H22ClN7OS Peso molecolare: 443.95

GRADE & PURITY ≥98%

Synonyms

N-DeshydroxyethylDasatinib-d8 | N-Deshydroxyethyl dasatinib metabolite M4 | DOBZFFWLHXORTB-UHFFFAOYSA-N | N-(2-Chloro-6-methylphenyl)-2-(2-methyl-6-(piperazin-1-yl)pyrimidin-4-ylamino)thiazole-5-carboxamide | N-Deshydroxyethyl BMS-354825 | N-(2-Chloro-6-m

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

N-Deshydroxyethyl Dasatinib is a metabolite of Dasatinib. It is used in the treatment of cancers and immune diseases.

Specifications

Sinonimi

N-DeshydroxyethylDasatinib-d8 | N-Deshydroxyethyl dasatinib metabolite M4 | DOBZFFWLHXORTB-UHFFFAOYSA-N | N-(2-Chloro-6-methylphenyl)-2-(2-methyl-6-(piperazin-1-yl)pyrimidin-4-ylamino)thiazole-5-carboxamide | N-Deshydroxyethyl BMS-354825 | N-(2-Chloro-6-m

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at -20°C

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

≥98%

Nomi e identificatori

Pubchem Sid

528766164

Sorrisi canonici

CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCNCC4

IUPAC Name

N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide

InChIKey

DOBZFFWLHXORTB-UHFFFAOYSA-N

INCHI

1S/C20H22ClN7OS/c1-12-4-3-5-14(21)18(12)27-19(29)15-11-23-20(30-15)26-16-10-17(25-13(2)24-16)28-8-6-22-7-9-28/h3-5,10-11,22H,6-9H2,1-2H3,(H,27,29)(H,23,24,25,26)

Isomeri SMILES

CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCNCC4

Peso molecolare

443.95

Reaxy-Rn

11294733

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11294733&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 Toluenes 2,5-disubstituted thiazoles Aminopyrimidines and derivatives Chlorobenzenes 2-amino-1,3-thiazoles Imidolactams Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Dialkylamines Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds
• 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 - Halobenzene - Aminopyrimidine - Chlorobenzene - Toluene - 1,4-diazinane - Aryl chloride - Piperazine - Pyrimidine - Aryl halide - 1,3-thiazol-2-amine - Imidolactam - Heteroaromatic compound - Thiazole - Azole - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - 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

Obiettivi associati (umani)

SRC Tclin Proto-oncogene tyrosine-protein kinase Src (1 Activities)

Discover Target: SRC

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ABL1 Tclin Tyrosine-protein kinase ABL1 (1 Activities)

Discover Target: ABL1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)

Discover Target: SRC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in DMSO
• Punto di fusione (°C): >270° C (dec.)
• Peso molecolare: 444.000 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 443.13 Da
• Monoisotopic Mass: 443.13 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 581.000
• 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: 1