Compound: Alectinib
SMILES: O=C1c2c(cc(N3CCC(N4CCOCC4)CC3)c(c2)CC)C(C)(C)c5c1c6c(cc(C#N)cc6)[nH]5
InChIKey: KDGFLJKFZUIJMX-UHFFFAOYSA-N
Synonyms: Alectinib, 1256580-46-7, CH5424802, CH 5424802, AF-802, RO5424802, CH-5424802, AF802, LIJ4CT1Z3Y, AF 802, 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile, RO-5424802, 9-Ethyl-6,6-Dimethyl-8-[4-(Morpholin-4-Yl)piperidin-1-Yl]-11-Oxo-6,11-Dihydro-5h-Benzo[b]carbazole-3-Carbonitrile, 5H-Benzo[b]carbazole-3-carbonitrile, 9-ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-, CHEBI:90936, DTXSID50154840, 5H-BENZO(B)CARBAZOLE-3-CARBONITRILE, 9-ETHYL-6,11-DIHYDRO-6,6-DIMETHYL-8-(4-(4-MORPHOLINYL)-1-PIPERIDINYL)-11-OXO-, 9-ETHYL-6,6-DIMETHYL-8-[4-(MORPHOLIN-4-YL)PIPERIDIN-1-YL]-11-OXO-5H,6H,11H-BENZO[B]CARBAZOLE-3-CARBONITRILE, alectinibum, 9-ethyl-6,6-dimethyl-8-(4-(morpholin-4-yl)piperidin-1-yl)-11-oxo-5H,6H,11H-benzo(b)carbazole-3-carbonitrile, 9-ETHYL-6,6-DIMETHYL-8-(4-(MORPHOLIN-4-YL)PIPERIDIN-1-YL)-11-OXO-6,11-DIHYDRO-5H-BENZO(B)CARBAZOLE-3-CARBONITRILE, 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo(b)carbazole-3-carbonitrile, RefChem:58110, ALK Inhibitor RO5424802, DTXCID7077331, L01XE36, RG7853, Alectinib (CH5424802), 9-ethyl-6,6-dimethyl-8-(4-morpholinopiperidin-1-yl)-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile, UNII-LIJ4CT1Z3Y, 9-Ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile, MFCD19440988, CHEMBL1738797, s2762, Alectinib [INN], Alectinib [USAN:INN], ARQ-761, C30H34N4O2, 9-Ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-5H-benzocarbazole-3-carbonitrile; Alectinib, EMH, Alectinib (Standard), ALECTINIB [MI], Alectinib (USAN/INN), ALECTINIB [USAN], ALECTINIB [WHO-DD], CH5424802(Alectinib), ch 5424802, Alectinib, MLS006010971, SCHEMBL896753, CH5424802(Alectinib)?, GTPL7739, orb1307053, SCHEMBL29352499, EX-A406, KDGFLJKFZUIJMX-UHFFFAOYSA-N, CH-5424802 HCl, GLXC-90122, HMS3672C13, HMS3744I17, HMS5081L15, BDBM50362781, EBC-17131, HY-13011R, MSK165864, NSC764040, NSC764821, NSC794611, NSC799328, AKOS025290737, CS-0518, DB11363, FA75280, NSC-764040, NSC-764821, NSC-794611, NSC-799328, SB16515, SDCCGSBI-0654466.P001, NCGC00346688-01, NCGC00346688-03, NCGC00346688-04, 9-Ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-5H-benzo[b]carbazole-3-, AC-29020, AS-17008, HY-13011, SMR004702775, NS00072879, CH-5424802/RG-7853, D10542, EN300-7407832, F861631, BRD-K11267252-001-04-4, BRD-K11267252-001-06-9, Q21099132, CH5424802,CAS:1256580-46-7, 9-Ethyl-6,6-dimethyl-8-(4-morpholin-4-yl-piperidin-1-yl)-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile, 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5h-benzo[b]carbazol-3-carbonitril, 9-ethyl-6,6-dimethyl-8-(4-morpholino-1-piperidyl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile, 9-Ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile, AF 802; CH 5424802; 9-ethyl-6,6-dimethyl-8-(4-morpholinopiperidin-1-yl)-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
Theoretical properties:
molecular_formula: C30H34N4O2
molecular_weight: 482.6 g/mol
exact_mass: 482.26817634 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 36
topological_polar_surface_area: 72.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Alectinib is an organic heterotetracyclic compound that is 6,6-dimethyl-5,6-dihydro-11H-benzo[b]carbazol-11-one carrying additional cyano, 4-(morpholin-4-yl)piperidin-1-yl and ethyl substituents at positions 3, 8 and 9 respectively. Used (as the hydrochloride salt) for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a nitrile, a member of piperidines, an organic heterotetracyclic compound, a member of morpholines and an aromatic ketone. It is a conjugate base of an alectinib(1+).
chebi: An organic heterotetracyclic compound that is 6,6-dimethyl-5,6-dihydro-11<em>H</em>-benzo[b]carbazol-11-one carrying additional cyano, 4-(morpholin-4-yl)piperidin-1-yl and ethyl substituents at positions 3, 8 and 9 respectively. Used (as the hydrochloride salt) for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer.
chembl: ALECTINIB is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Alectinib (INN), sold under the brand name Alecensa, is an anticancer medication that is used to treat non-small-cell lung cancer (NSCLC). It blocks the activity of anaplastic lymphoma kinase (ALK). It is taken by mouth. It was developed by Chugai Pharmaceutical Co. Japan, which is part of the Hoffmann-La Roche group.
The most common side effects include constipation, muscle pain and edema (swelling) including of the ankles and feet, the face, the eyelids and the area around the eyes.
Alectinib was approved for medical use in Japan in 2014, the United States in 2015, Canada in 2016, Australia in 2017, the European Union in 2017, and the United Kingdom in 2021.