Compound: Bexarotene
SMILES: O=C(O)c1ccc(C(c2c(cc3C(CCC(c3c2)(C)C)(C)C)C)=C)cc1
InChIKey: NAVMQTYZDKMPEU-UHFFFAOYSA-N
Synonyms: Bexarotene, 153559-49-0, Targretin, Targrexin, LGD1069, bexaroteno, LGD-1069, bexarotenum, LG100069, 4-[1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]benzoic acid, LG-100069, DTXSID1040619, p-(1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthyl)vinyl)benzoic acid, NSC-747528, A61RXM4375, 4-(1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl)benzoic acid, 4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid, DTXCID9020619, CHEBI:50859, 4-(1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)ethenyl)benzoic acid, Benzoic acid, 4-(1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl)-, 3-methyl-TTNEB, 4-[1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl)benzoic Acid, Targretine, 4-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl)benzoic acid, 4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)ethenyl]benzoic acid, 3-methyl TTNEB, RefChem:54537, L01XX25, LGD 1069, 166175-31-1, 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid, LG 1069, LG 100069, 4-(1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)vinyl)benzoic acid, Targretyn, 4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-benzoic acid, MFCD00932428, CHEMBL1023, Targret, Bexarotene [USAN], NCGC00181016-01, 4-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)vinyl]benzoic acid, 4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)vinyl]benzoic acid, Targretin (TN), CAS-153559-49-0, HSDB 7453, SR-05000001480, Bexarotene [USAN:INN:BAN], UNII-A61RXM4375, LG 69, 4-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)vinyl)benzoic acid, Bexarotene (Standard), Bexarotene, Free Acid, 4k6i, SR 11247, BEXAROTENE [MI], BEXAROTENE [INN], BEXAROTENE [JAN], BEXAROTENE [HSDB], Bexarotene oral(targretin), BEXAROTENE [VANDF], BEXAROTENE [MART.], SCHEMBL9025, BEXAROTENE [WHO-DD], BIDD:PXR0021, MLS006010146, Bexarotene (JAN/USAN/INN), BEXAROTENE [EMA EPAR], Bexarotene - Bio-X trade mark, GTPL2807, orb1300792, BEXAROTENE [ORANGE BOOK], Bexarotene, >=98% (HPLC), SCHEMBL29412584, HMS2089L14, HMS3655D19, HMS3747C21, HMS3884B07, HMS5080E10, Tox21_112666, Tox21_302407, ARD169774, BDBM50032675, DL-298, EBC-17068, HY-14171R, NSC747528, NSC783322, s2098, AKOS015902814, Tox21_112666_1, CCG-221823, CS-0626, DB00307, FB18579, NSC 741061, NSC 747528, NSC-783322, SB17341, SS-4628, NCGC00181016-02, NCGC00181016-03, NCGC00181016-04, NCGC00181016-06, NCGC00181016-08, NCGC00181016-20, NCGC00255426-01, AC-24569, BB164246, HY-14171, SMR001614557, B4798, NS00000606, SW203810-3, D03106, SBI-0654103.0001, AB01275475-01, AB01275475_02, EN300-19769221, F050667, Q418192, SR-05000001480-1, SR-05000001480-2, BRD-K92441787-001-02-5, BRD-K92441787-001-04-1, 4-[1-(3,5,5,8,8-pentamethyltetralin-2-yl)ethenyl]benzoic acid, 4-[1-(3,5,5,8,8-Pentamethyl-2-5,8-dihydronaphthyl)vinyl]benzoic acid, 4-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethen-1-yl]benzoic acid, 4-[1-(5,6,7,8,-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphtalenyl)ethenyl]benzoic acid, 4-[1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)-1-ethenyl]benzoic acid, Benzoic acid,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]-
Theoretical properties:
molecular_formula: C24H28O2
molecular_weight: 348.5 g/mol
exact_mass: 348.208930132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 26
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Off-white to white powder
color: Off-white to white powder
melting_point: 230-231 °C
solubility: Insoluble in water and slightly soluble in vegetable oils and ethanol
Descriptions:
pubchem: Bexarotene is a member of benzoic acids, a member of naphthalenes and a retinoid. It has a role as an antineoplastic agent.
chembl: BEXAROTENE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Bexarotene, sold under the brand Targretin, is an antineoplastic (anti-cancer) agent used for the treatment of cutaneous T cell lymphoma (CTCL). It is a third-generation retinoid.
It was approved by the U.S. Food and Drug Administration (FDA) in December 1999, and the European Medicines Agency (EMA) in March 2001. It is available as a generic medication.