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

CAS: 918639-08-4 Cat. No.: B649823 분자식: C₂₆H₃₁Cl₂N₅O₄ 분자량: 548.46 EC 번호: 700-463-5 PubChem CID: 11990828

GRADE & PURITY ≥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

개요

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).

Specifications

동의어

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

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

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

보관 조건

Protected from light,Store at -80°C

배송

Dry ice packs + Cold packs

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작업 유형

INHIBITOR

순수함

≥99%

이름과 식별자

정식 스마일

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

이성체 SMILES

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

대체 CAS

918639-08-4

PubChem CID

11990828

분자량

548.46

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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