Crizotinib hydrochloride - 10mM in DMSO , CAS No.1415560-69-8

CAS: 1415560-69-8 Cat. No.: C421534 Fórmula: C₂₁H₂₃Cl₃FN₅O Peso molecular: 486.8

GRADE & PURITY 10mM in DMSO

Synonyms

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine hydrochloride | 3-[(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine--hydrogen chloride (1/1) | AKOS024462

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Information

Crizotinib hydrochloride Crizotinib (PF-02341066) hydrochloride (Xalkori) inhibits tyrosine phosphorylation of c-Met and nucleophosmin (NPM)- anaplastic lymphoma kinase (ALK) with IC50 of of 11 nM and 24 nM in cell-based assays, respectively. Crizotinib hydrochloride is also a potent ROS1 inhibitor with Ki less than 0.025 nM. Crizotinib induces autophagy through inhibition of the STAT3 pathway in multiple lung cancer cell lines.

Targets

ROS1 (Cell-free assay); c-Met (Cell-based assay); NPM-ALK (Cell-based assay) <0.025 nM(Ki); 11 nM; 24 nM

Specifications

Sinónimos

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine hydrochloride | 3-[(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine--hydrogen chloride (1/1) | AKOS024462

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Crizotinib (PF-02341066) hydrochloride (Xalkori) inhibits tyrosine phosphorylation of c-Met and nucleophosmin (NPM)-anaplastic lymphoma kinase (ALK) with IC50 of of 11 nM and 24 nM in cell-based assays, respectively. Crizotinib hydrochloride is also a pot

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

ALogP

4.075

hba_count

3

Recuento HBD

2

Enlace rotable

5

Nombres e identificadores

Pubchem Sid

528773756

Sonrisas canónicas

CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N.Cl

IUPAC Name

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;hydrochloride

InChIKey

BTDNHKQCPIBABF-UTONKHPSSA-N

INCHI

1S/C21H22Cl2FN5O.ClH/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15;/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27);1H/t12-;/m1./s1

Isómeros SMILES

C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N.Cl

Peso molecular

486.8

Reaxy-Rn

12134794

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12134794&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyrazolylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyrazolylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolylpyridines
• Alternative Parents: Dichlorobenzenes Alkyl aryl ethers Aminopyridines and derivatives Fluorobenzenes Piperidines Aryl chlorides Imidolactams Aryl fluorides Pyrazoles Heteroaromatic compounds Azacyclic compounds Dialkylamines Primary amines Hydrochlorides Organochlorides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-pyrazolylpyridine - 1,3-dichlorobenzene - Alkyl aryl ether - Aminopyridine - Halobenzene - Fluorobenzene - Chlorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Benzenoid - Imidolactam - Monocyclic benzene moiety - Piperidine - Heteroaromatic compound - Azole - Pyrazole - Azacycle - Secondary amine - Secondary aliphatic amine - Ether - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Primary amine - Amine - Hydrochloride - Organic nitrogen compound - Hydrocarbon derivative - Organofluoride - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.
• 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

Propiedades químicas y físicas

• DMSO (mg/ml) Solubilidad máxima: 97
• DMSO (mM) Solubilidad máxima: 199.260476581758
• Agua (mg/ml) Solubilidad máxima: 97
• Agua (mM) Solubilidad máxima: 199.260476581758
• Peso molecular: 486.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 485.095 Da
• Monoisotopic Mass: 485.095 Da
• Topological Polar Surface Area: 78.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 557.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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