Compound: Emodepside
SMILES: O=C1O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(N([C@H](C(O[C@@H](C(N([C@H]1CC(C)C)C)=O)C)=O)CC(C)C)C)=O)Cc2ccc(N3CCOCC3)cc2)CC(C)C)C)C)CC(C)C)C)Cc4ccc(N5CCOCC5)cc4
InChIKey: ZMQMTKVVAMWKNY-YSXLEBCMSA-N
Synonyms: Emodepside, 155030-63-0, Bay-44-4400, emodepsida, emodepsidum, BAY 44-4400, PF-1022-221, YZ647Y5GC9, CHEBI:78739, PF 1022-221, DTXSID50165799, PROCOX COMPONENT EMODEPSIDE, PROFENDER COMPONENT EMODEPSIDE, Cyclo((R)-lactoyl-N-methyl-L-leucyl-(R)-3-(p-morpholinophenyl)lactoyl-N-methyl-L-leucyl-(R)-lactoyl-N-methyl-L-leucyl-(R)-3-(p-morpholinophenyl)lactoyl-N-methyl-L-leucyl), (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone, (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis((4-morpholin-4-ylphenyl)methyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone, Cyclo((alphaR)-alpha-hydroxy-4-(4-morpholinyl)benzenepropanoyl-N-methyl-L-leucyl-(2R)-2-hydroxypropanoyl-N-methyl-L-leucyl-(alphaR)-alpha-hydroxy-4-(4-morpholinyl)benzenepropanoyl-N-methyl-L-leucyl-(2R)-2-hydroxypropanoyl-N-methyl-L-leucyl), Cyclo[(alphaR)-alpha-hydroxy-4-(4-morpholinyl)benzenepropanoyl-N-methyl-L-leucyl-(2R)-2-hydroxypropanoyl-N-methyl-L-leucyl-(alphaR)-alpha-hydroxy-4-(4-morpholinyl)benzenepropanoyl-N-methyl-L-leucyl-(2R)-2-hydroxypropanoyl-N-methyl-L-leucyl], cyclo[(R)-lactoyl-N-methyl-L-leucyl-(R)-3-(p-morpholinophenyl)lactoyl-N-methyl-L-leucyl-(R)-lactoyl-N-methyl-L-leucyl-(R)-3-(p-morpholinophenyl)lactoyl-N-methyl-L-leucyl], RefChem:57164, DTXCID6088290, Emodepside [INN], (3S,6R,9S,12R,15S,18R,21S,24R)-3,9,15,21-tetraisobutyl-4,6,10,16,18,22-hexamethyl-12,24-bis(4-morpholinobenzyl)-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octaone, MFCD09837720, UNII-YZ647Y5GC9, (3~{S},6~{R},9~{S},12~{R},15~{S},18~{R},21~{S},24~{R})-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone, C60H90N6O14, EMODEPSIDE [MI], EMODEPSIDE [USAN], SCHEMBL167580, Emodepside - Bio-X trade mark, orb1299399, EMODEPSIDE [GREEN BOOK], CHEMBL2104404, ZMQMTKVVAMWKNY-YSXLEBCMSA-N, AKOS040759291, DB11403, EMODEPSIDE [EMA EPAR VETERINARY], NCGC00507682-01, AC-31930, BE300073, DA-73089, FE157034, NS00134287, C18390, E74446, Q1339032, (3S,6R,9S,12R,15S,18R,21S,24R)-3,9,15,21-tetraisobutyl-4,6,10,16,18,22-hexamethyl-12,24-bis[(4-morpholinophenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone, (3S,6R,9S,12R,15S,18R,21S,24R)-3,9,15,21-tetraisobutyl-4,6,10,16,18,22-hexamethyl-12,24-bis[4-(morpholin-4-yl)benzyl]-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosane-2,5,8,11,14,17,20,23-octone, (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-Hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis{[4-(morpholin-4-yl)phenyl]methyl}-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosane-2,5,8,11,14,17,20,23-octone, 4,6,10,16,18,22-Hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone, 8I2, cyclo [D-2-hydroxypropanoyl-N-methyl-L-leucyl-3-[4-(4-morpholinyl)phenyl]-D-2-hydroxypropanoyl-N-methyl-L-leucyl-D-2-hydroxypropanoyl-N-methyl-L-leucyl-3-[4-(4-morpholinyl)phenyl]-D-2-hydroxypropanoyl-N-methyl-L-leucyl], cyclo {D-lactoyl-N-methyl-L-leucyl-3-[4-(4-morpholinyl)phenyl]-D-lactoyl-N-methyl-L-leucyl-D-lactoyl-N-methyl-L-leucyl-3-[4-(4-morpholinyl)phenyl]-D-lactoyl-N-methyl-L-leucyl}, Cyclo(.alpha.R)-.alpha.-hydroxy-4-(4-morpholinyl)benzenepropanoyl-N-methyl-L-leucyl-(2R)-2-hydroxypropanoyl-N-methyl-L-leucyl-(.alpha.R)-.alpha.-hydroxy-4-(4-morpholinyl)benzenepropanoyl-N-methyl-L-le
Theoretical properties:
molecular_formula: C60H90N6O14
molecular_weight: 1119.4 g/mol
exact_mass: 1118.65150157 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 14
heavy_atom_count: 80
topological_polar_surface_area: 211 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Emodepside is a cyclooctadepsipeptide consisting of D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, N-methyl-L-leucyl, D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, and N-methyl-L-leucyl residues joined in sequence to give a 24-membered macrocycle. An anthelmintic, it is used with praziquantel for the treatment and control of hookworm, roundworm and tapeworm infections in cats. It has a role as an antinematodal drug. It is a semisynthetic derivative and a cyclooctadepsipeptide.
chebi: A cyclooctadepsipeptide consisting of  <small>D</small>-lactoyl, <em>N</em>-methyl-<small>L</small>-leucyl, 3-[4-(4-morpholinyl)phenyl]-<small>D</small>-lactoyl, <em>N</em>-methyl-<small>L</small>-leucyl, <small>D</small>-lactoyl, <em>N</em>-methyl-<small>L</small>-leucyl, 3-[4-(4-morpholinyl)phenyl]-<small>D</small>-lactoyl, and <em>N</em>-methyl-<small>L</small>-leucyl residues joined in sequence to give a 24-membered macrocycle. An anthelmintic, it is used with praziquantel for the treatment and control of hookworm, roundworm and tapeworm infections in cats.
chembl: EMODEPSIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Emodepside is an anthelmintic drug that is effective against a number of gastrointestinal nematodes, is licensed for use in cats and belongs to the class of drugs known as the octadepsipeptides, a relatively new class of anthelmintic (research into these compounds began in the early 1990s), which are suspected to achieve their anti-parasitic effect by a novel mechanism of action due to their ability to kill nematodes resistant to other anthelmintics.