Compound: Valbenazine
SMILES: O=C(O[C@H]1[C@@H](CN2CCc3c([C@H]2C1)cc(OC)c(c3)OC)CC(C)C)[C@@H](N)C(C)C
InChIKey: GEJDGVNQKABXKG-CFKGEZKQSA-N
Synonyms: Valbenazine, 1025504-45-3, Ingrezza, valbenazina, Mt-5199, NBI 98854, 54K37P50KH, DTXSID801026306, (2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl (2S)-2-amino-3-methylbutanoate, valbenazinum, ((2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-pyrido(2,1-a)isoquinolin-2-yl) (2S)-2-amino-3-methylbutanoate, (2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido(2,1-a)isoquinolin-2-yl (2S)-2-amino-3-methylbutanoate, [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl] (2S)-2-amino-3-methylbutanoate, L-Valine (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo(a)quinolizin-2-yl ester, L-Valine (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-yl ester, RefChem:57014, N07XX13, DTXCID301510540, (2R,3R,11BR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-benzo(a)quinolizin-2-yl l-valinate, L-Valine, (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-yl ester, MFCD28963976, [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate, Valbenazine (~90% Purity), (2R,3R,11bR)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl L-valinate, (2R,3R,11bR)-9,10-Dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H- benzo(a)quinolizin-2-yl L-valinate, Valbenazine [USAN], Valbenazine [USAN:INN], UNII-54K37P50KH, L-Valine, (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo(a)quinolizin-2-yl ester, L-Valine, (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-yl ester; Ingrezza; NBI 98854; Valbenazine; (2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl L-valinate, VALBENAZINE [MI], ValbenazineNBI-98854, VALBENAZINE [INN], Valbenazine (USAN/INN), ValbenazineNBI-98854?, VALBENAZINE [WHO-DD], GTPL8694, orb1300029, CHEMBL2364639, SCHEMBL15932979, SCHEMBL29361327, GEJDGVNQKABXKG-CFKGEZKQSA-N, GLXC-10619, EX-A2002, BDBM50573733, EBC-27029, AKOS027321089, CS-5908, DB11915, NCGC00522306-02, AC-30929, AS-35294, FV178689, HY-16771, NS00072536, D10675, EN300-7482951, Q27089118, (S)-2-amino-3-methyl-butyric acid (2R,3R,11bR)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl ester, [(2R,3R,11bR)-3-isobutyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methyl-butanoate, Valine 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo(a)quinolizin-2-yl ester, XW7
Theoretical properties:
molecular_formula: C24H38N2O4
molecular_weight: 418.6 g/mol
exact_mass: 418.28315770 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 8
heavy_atom_count: 30
topological_polar_surface_area: 74 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: VALBENAZINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Valbenazine, sold under the brand name Ingrezza, is a medication used to treat tardive dyskinesia. It acts as a vesicular monoamine transporter 2 (VMAT2) inhibitor.