Alectinib (CH5424802) hydrochloride - ≥98% , EML4-ALK, CAS No.1256589-74-8, EML4-ALK

CAS: 1256589-74-8 Cat. No.: A413248 Fórmula: C₃₀H₃₅ClN₄O₂ Peso molecular: 519.09 Número CE: 814-550-1

GRADE & PURITY ≥98%

Synonyms

9-Ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[B]carbazole-3-carbonitrile,hydrochloride | ALECTINIB HYDROCHLORIDE [WHO-DD] | 5H-BENZO(B)CARBAZOLE-3-CARBONITRILE, 9-ETHYL-6,11-DIHYDRO-6,6-DIMETHYL-8-(4-(4-MORPHOLINYL)-1-PIPERIDINYL

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

9-Ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[B]carbazole-3-carbonitrile,hydrochloride | ALECTINIB HYDROCHLORIDE [WHO-DD] | 5H-BENZO(B)CARBAZOLE-3-CARBONITRILE, 9-ETHYL-6,11-DIHYDRO-6,6-DIMETHYL-8-(4-(4-MORPHOLINYL)-1-PIPERIDINYL

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

Alectinib (AF802, CH5424802, RO5424802, RG-7853) is a second generation oral drug that selectively inhibits the activity of anaplastic lymphoma kinase (ALK) tyrosine kinase.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Mecanismo de ação

EML4-ALK

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504771110

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504771110

Sorrisos canónicos

CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C.Cl

IUPAC Name

9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile;hydrochloride

InChIKey

GYABBVHSRIHYJR-UHFFFAOYSA-N

INCHI

1S/C30H34N4O2.ClH/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29;/h5-6,15-17,21,32H,4,7-14H2,1-3H3;1H

SMILES isoméricas

CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C.Cl

Peso molecular

519.09

Reaxy-Rn

23594297

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23594297&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: Naphthalenes Indoles Aryl ketones Dialkylarylamines Aminopiperidines Morpholines Vinylogous amides Heteroaromatic compounds Pyrroles Trialkylamines Nitriles Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - Naphthalene - Indole - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aryl ketone - 4-aminopiperidine - Morpholine - Oxazinane - Piperidine - Benzenoid - Heteroaromatic compound - Pyrrole - Vinylogous amide - Tertiary amine - Tertiary aliphatic amine - Ketone - Azacycle - Oxacycle - Dialkyl ether - Ether - Nitrile - Carbonitrile - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
• External Descriptors: hydrochloride

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

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 2 mg/mL (3.85 mM); Water: Insoluble; Ethanol: Insoluble
• Sensibilidade: Moisture sensitive
• Peso molecular: 519.100 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 518.245 Da
• Monoisotopic Mass: 518.245 Da
• Topological Polar Surface Area: 72.400 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 867.000
• 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