Emodepside
Grundinformationen
- CAS
155030-63-0- Standard-SMILES
CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C- InChIKey
ZMQMTKVVAMWKNY-YSXLEBCMSA-N- Summenformel
- C60H90N6O14
- Durchschnittliche Molmasse
- 1.119,4 g/mol
- Monoisotopische Masse
- 1.118,65150156
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- Emodepside
- IUPAC
- (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
- Englischer Name
- Emodepside
- Summenformel
- C60H90N6O14
- Molmasse
- 1119.39
Namen und Synonyme
Emodepside155030-63-0emodepsidaBay-44-4400emodepsidumBAY 44-4400YZ647Y5GC9PF-1022-221CHEBI:78739DTXSID50165799PROCOX COMPONENT EMODEPSIDEPF 1022-221
Weitere Namen anzeigen
QHT06EmodeposideEmodepside D8Emodepside - Bio-X ?Emodepside, 10 mM in DMSOCyclo(.alpha.R)-.alpha.-hydroxy-4-(4-morpholinyl)benzeneprop(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
PROFENDER COMPONENT EMODEPSIDECyclo((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-octoneCyclo((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
Datenbank-Bezeichner
- CAS
155030-63-0- PubChem CID
- 6918632
- DTXSID
DTXSID50165799- ChEMBL
CHEMBL2104404- ChEBI
CHEBI:78739- UNII
- YZ647Y5GC9
- EC Number
- 604-993-7
- Nikkaji
- J2.466.295K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 9
- Polarare Oberfläche (TPSA)
- 211 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 16
- Frei drehbare Bindungen
- 14
- Schwere Atome
- 80
- Formalladung
- 0
- Komplexität
- 1.900
Experimentelle und physikochemische Eigenschaften
Animal Drugs
Active Ingredients (Emodepside) -> FDA Greenbook
Pharmaceuticals -> UK Veterinary Medicines Directorate List
Physikochemische Eigenschaften
- Siedepunkt
- 1219.3 · 1219.3±65.0 °C(Predicted)
- Dichte
- 1.104 · 1.104±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- 31 mg/mL · DMSO : ≥ 31 mg/mL (27.69 mM)
- pka
- 5.34 · 5.34±0.40(Predicted)
- Aggregatzustand
- Solid
- Farbe
- White to off-white
- InChIKey
- ZMQMTKVVAMWKNY-FYSVEKGBNA-N
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P270, P273, P301+P317, P319, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 27 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationEmodepside: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (11.1%)
Sicherheitsdaten
- wgk
- WGK 3
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 OralRepr. 2STOT RE 2
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological ClassificationDrugs used to treat or prevent parasitic infections.
Verwendung und Herstellung
Use ClassificationAnimal Drugs -> FDA Approved Animal Drug Products (Green Book) -> Active Ingredients
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Ergänzende Hinweise
DefinitionChEBI: A cyclooctadepsipeptide consisting of D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, N-methyl-L-leucyl, D-lact yl, 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 i used with praziquantel for the treatment and control of hookworm, roundworm and tapeworm infections in cats.
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