Bosutinib hydrate - ≥99% , CAS No.918639-08-4

CAS: 918639-08-4 Cat. No.: B649823 分子式: C₂₆H₃₁Cl₂N₅O₄ 分子量: 548.46 EC番号: 700-463-5 PubChem CID: 11990828

グレード＆純度 ≥99%

Synonyms

3-Quinolinecarbonitrile, 4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-, hydrate (1:1) | methyl 3-(4-hydroxyphenyl)prop-2-enoate | UNII-844ZJE6I55 | 4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Bosutinib (hydrate) is an oral Src/Abl tyrosine kinase inhibito with IC 50 of 1.2 nM and 1 nM, respectively

In Vitro

Bosutinib (hydrate) is an active inhibitor of Bcr-Abl in several chronic myelogenous leukemia cell lines, with IC 50 values in the low nanomolar range. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Cell Proliferation AssayCell Line: The leukemic Bcr-Abl+ cell lines (KCL22, K562, KU812, and Lama84) Concentration: 0.1 μmol/L Incubation Time: 72 h Result: Inhibited several human CML derived cell lines with IC 50 values ranging from 1 to 20 nmol/L.

In Vivo

Bosutinib (hydrate) (oral gavage; 75 mg/kg twice daily or 150 mg/kg once daily) has activity against human KU812 xenografts in nude mice. Bosutinib (hydrate) (150 mg/kg; once daily, 5 days weekly) has activity against syngeneic Bcr-Abl WT and mutant Ba/F3 xenografts. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: KU812CM L xenograft modelDosage: 75 mg/kg twice daily or 150 mg/kg once daily Administration: Bosutinib (oral gavage; 75 mg/kg twice daily or 150 mg/kg once daily) Result: Had the therapeutic activity and produced a dose- and schedule-dependent weight loss. Animal Model: Syngeneic Bcr-Abl WT and mutant Ba/F3 xenograftsDosage: 150 mg/kg Administration: Bosutinib (150 mg/kg; once daily, 5 days weekly) Result: Decreased the rate of tumor growth and prolonged event-free survival of mice.

Form:Solid

IC50& Target:IC50: 314 nmol/L (Csk, Src family protein tyrosine kinases),IC50: 2.4 nmol/L(Abl kinase).

仕様

同義語

3-Quinolinecarbonitrile, 4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-, hydrate (1:1) | methyl 3-(4-hydroxyphenyl)prop-2-enoate | UNII-844ZJE6I55 | 4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl

仕様と純度

≥99%

生化学的・生理学的メカニズム

Bosutinib (hydrate) is an oral Src/Abl tyrosine kinase inhibito with IC 50 of 1.2 nM and 1 nM, respectively.

保管条件

Protected from light,Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

純度

≥99%

名前と識別子

カノニカル・スマイル

CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC.O

IUPAC Name

4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;hydrate

InChIKey

BXPOSPOKHGNMEP-UHFFFAOYSA-N

INCHI

1S/C26H29Cl2N5O3.H2O/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27;/h11-14,16H,4-10H2,1-3H3,(H,30,31);1H2

異性体SMILES

CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC.O

代替CAS番号

918639-08-4

PubChem CID

11990828

分子量

548.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Aminophenyl ethers Methoxyanilines Phenoxy compounds Anisoles Dichlorobenzenes Methoxybenzenes Alkyl aryl ethers Aminopyridines and derivatives N-methylpiperazines Aryl chlorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Secondary amines Nitriles Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-aminoquinoline - Methoxyaniline - Aminophenyl ether - Anisole - 1,3-dichlorobenzene - Phenol ether - Aniline or substituted anilines - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - N-alkylpiperazine - N-methylpiperazine - Chlorobenzene - Aminopyridine - Halobenzene - Aryl chloride - Aryl halide - Benzenoid - Monocyclic benzene moiety - 1,4-diazinane - Pyridine - Piperazine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Nitrile - Carbonitrile - Ether - Secondary amine - Azacycle - Organohalogen compound - Organooxygen compound - Amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
• 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

化学的性質と物理的性質

• 分子量: 548.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 547.175 Da
• Monoisotopic Mass: 547.175 Da
• Topological Polar Surface Area: 83.900 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 734.000
• 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