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

CAS: 1256589-74-8 Cat. No.: A413248 Molecular Weight: 519.09 EC Number: 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

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

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Mechanism of action

EML4-ALK

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771110
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771110
• Canonical 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
• 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
• Isomeric 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
• Molecular Weight: 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
    • Class Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 2 mg/mL (3.85 mM); Water: Insoluble; Ethanol: Insoluble
• Sensitivity: Moisture sensitive
• Molecular Weight: 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

References

1. Guo-Xuan Liu, Fan Diao, Guang Lu, Qiang Zheng, Bin Fu, Hua-Chen Jiao, Ke-Zhou Wang, Dong-Hai Liu.  (2025)  Alectinib causes sinus bradycardia by suppressing L-type calcium current in sinus node.  EUROPEAN JOURNAL OF PHARMACOLOGY,      [PMID:40118326] [10.1016/j.ejphar.2025.177527]