Compound: Maropitant citrate
SMILES: O=C(O)C(O)(CC(=O)O)CC(=O)O.O(c1c(cc(C(C)(C)C)cc1)CN[C@@H]2[C@@H](N3CCC2CC3)C(c4ccccc4)c5ccccc5)C.O
InChIKey: PGVSXRHFXJOMGW-YBZGWEFGSA-N
Synonyms: Maropitant citrate, 359875-09-5, Maropitant citrate hydrate, Cerenia, CJ-11,972, MAROPITANT CITRATE MONOHYDRATE, LXN6S3999X, CJ-11972, 1-Azabicyclo(2.2.2)octan-3-amine, N-((5-(1,1-dimethylethyl)-2-methoxyphenyl)methyl)-2-(diphenylmethyl)-, (2S,3S)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1), monohydrate, (2S,3S)-N-(5-(1,1-Dimethylethyl)-2-methoxybenzyl)-2-(diphenylmethyl)-1-azabicyclo(2.2.2)octan-3-amine 2-hydroxy-1,2,3-propanetricarboxylate (1:1), monohydrate, Ceritant, Emeprev, ComforTrate, Comfor-trate, (2S,3S)-N-[5-(1,1-Dimethylethyl)-2-methoxybenzyl]-2-(diphenylmethyl)-1-azabicyclo[2.2.2]octan-3-amine 2-hydroxy-1,2,3-propanetricarboxylate (1:1), monohydrate, RefChem:56960, (2S,3S)-2-benzhydryl-N-(5-(tert-butyl)-2-methoxybenzyl)quinuclidin-3-amine 2-hydroxypropane-1,2,3-tricarboxylate hydrate, Maropitant citrate [USAN], Maropitant citrate (USAN), (2S,3S)-2-Benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine Citrate Hydrate, (2S,3S)-2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate, UNII-LXN6S3999X, C38H50N2O9, starbld0016570, (2S,2S)-2-benzhydryl-N-(5-tert-butyl-2-methoxybenzyl)quinuclidin-3-amine citrate monohydrate, orb1694661, SCHEMBL4184310, CHEMBL2107353, DTXSID70957411, PGVSXRHFXJOMGW-YBZGWEFGSA-N, GLXC-15397, EX-A3585, MFCD27976746, AKOS040754594, BS-49286, SY278477, MAROPITANT CITRATE MONOHYDRATE [MI], 5202H, D04860, E83993, MAROPITANT CITRATE [EMA EPAR VETERINARY], (2-Benzhydryl-1-aza-bicyclo(2.2.2)oct-3-yl)-(5-tert-butyl-2-methoxybenzyl)amine, (2S,3S)-2-Benzhydryl-N-[5-(tert-butyl)-2-methoxybenzyl]quinuclidin-3-amine Citrate Hydrate, (2S,3S)-2-benzhydryl-N-(5-tert-butyl-2-methoxybenzyl) quinuclidin-3-amine citrate monohydrate, (2S,3S)-2-benzhydryl-N-[(5-tert-butyl-2-methoxy-phenyl)methyl]quinuclidin-3-amine;citric acid;hydrate, 2-Hydroxypropane-1,2,3-tricarboxylic acid--(2S,3S)-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-(diphenylmethyl)-1-azabicyclo[2.2.2]octan-3-amine--water (1/1/1), 2-Hydroxypropane-1,2,3-tricarboxylic acid--N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-(diphenylmethyl)-1-azabicyclo[2.2.2]octan-3-amine--water (1/1/1)
Theoretical properties:
molecular_formula: C38H50N2O9
molecular_weight: 678.8 g/mol
exact_mass: 678.35163118 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 13
heavy_atom_count: 49
topological_polar_surface_area: 158 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 3
Physical properties:
Descriptions:
chembl: MAROPITANT CITRATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Maropitant , sold under the brand name Cerenia among others, when used as maropitant citrate (USAN), is a neurokinin-1 (NK1) receptor antagonist developed by Zoetis specifically for the treatment of motion sickness and vomiting in dogs. It was approved by the FDA in 2007, for use in dogs and in 2012, for cats.
Maropitant mildly reduces intra-procedural inhaled anesthesia dose requirements but does not confer analgesia itself.