Alectinib (CH5424802) hydrochloride - 2mM in DMSO , EML4-ALK, CAS No.1256589-74-8, EML4-ALK

CAS: 1256589-74-8 Cat. No.: A421078 Formula: C₃₀H₃₅ClN₄O₂ Peso molecolare: 519.09 Numero EC: 814-550-1

GRADE & PURITY 2mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

Information

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

Targets

ALK (Cell-free) 1.9 nM

In vitro

Alectinib inhibits ALK with an IC50 value of 1.9 nmol/L and shows higher selectivity for ALK than for a number of other serine/tyrosine kinases. It also inhibits the ALK gatekeeper mutation L1196M with an IC50 of 1.56 nmol/L. Alectinib is effective with crizotinib-resistant ALK mutations L1196M, F1174L, R1275Q and C1156Y. In the KARPAS-299 (lymphoma), NB-1 (neuroblastoma) and NCI-H2228 (lung cancer) ALK-positive cell lines, alectinib inhibits cell proliferation with IC50 values of 3, 4.5 and 53 nmol/L, respectively.

In vivo

Alectinib dose-dependently inhibits EML4-ALK positive NCI-H2228 xenograft model at doses ranging from 2 to 20 mg/kg p.o., q.d. Significant efficacy is also achieved in the EML4-ALK L1196M-driven tumors. It has antitumor activity against cancers with ALK gene alterations.

Cell Research(from reference)

Cell lines：KB cells 

Concentrations：0.01-100 μM 

Incubation Time：72 h 

Specifications

Sinonimi

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

Specifiche e purezza

2mM in DMSO

Meccanismi biochimici e fisiologici

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

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Tipo di azione

INHIBITOR

Meccanismo d'azione

EML4-ALK

Nomi e identificatori

Pubchem Sid

528773938

Sorrisi canonici

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

Isomeri SMILES

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 molecolare

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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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