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    Emodepside

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    FINISHED DOSAGE FORMULATIONS

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    PharmaCompass
    $ API Ref.Price (USD/KG) : 19,926Xls

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    2D Structure
    Also known as: 155030-63-0, Emodepside [inn], Bay-44-4400, Bay 44-4400, Yz647y5gc9, Chebi:78739
    Molecular Formula
    C60H90N6O14
    Molecular Weight
    1119.4  g/mol
    InChI Key
    ZMQMTKVVAMWKNY-YSXLEBCMSA-N
    FDA UNII
    YZ647Y5GC9
    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.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (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
    2.1.2 InChI
    InChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1
    2.1.3 InChI Key
    ZMQMTKVVAMWKNY-YSXLEBCMSA-N
    2.1.4 Canonical SMILES
    CC1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC(C)C)C)CC2=CC=C(C=C2)N3CCOCC3)CC(C)C)C)C)CC(C)C)C)CC4=CC=C(C=C4)N5CCOCC5)CC(C)C)C
    2.1.5 Isomeric SMILES
    C[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC(C)C)C)CC2=CC=C(C=C2)N3CCOCC3)CC(C)C)C)C)CC(C)C)C)CC4=CC=C(C=C4)N5CCOCC5)CC(C)C)C
    2.2 Other Identifiers
    2.2.1 UNII
    YZ647Y5GC9
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 155030-63-0

    2. Emodepside [inn]

    3. Bay-44-4400

    4. Bay 44-4400

    5. Yz647y5gc9

    6. Chebi:78739

    7. Pf-1022-221

    8. (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

    9. Pf 1022-221

    10. (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

    11. 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)

    12. (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

    13. Emodepsida

    14. Emodepsidum

    15. Unii-yz647y5gc9

    16. 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]

    17. Emodepside [mi]

    18. Schembl167580

    19. Emodepside [green Book]

    20. Chembl2104404

    21. Dtxsid50165799

    22. Procox Component Emodepside

    23. Profender Component Emodepside

    24. Emodepside Component Of Procox

    25. Db11403

    26. Emodepside [ema Epar Veterinary]

    27. Emodepside Component Of Profender

    28. Ncgc00507682-01

    29. Ac-31930

    30. C18390

    31. E74446

    32. A929940

    33. Q1339032

    34. (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

    35. 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

    36. 8i2

    37. 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]

    38. 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}

    39. 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-leucyl-(2r)-2-hydroxypropanoyl-n-methyl-l-leucyl)

    2.4 Create Date
    2006-07-28
    3 Chemical and Physical Properties
    Molecular Weight 1119.4 g/mol
    Molecular Formula C60H90N6O14
    XLogP39
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count16
    Rotatable Bond Count14
    Exact Mass1118.65150157 g/mol
    Monoisotopic Mass1118.65150157 g/mol
    Topological Polar Surface Area211 Ų
    Heavy Atom Count80
    Formal Charge0
    Complexity1900
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antiparasitic Agents

    Drugs used to treat or prevent parasitic infections. (See all compounds classified as Antiparasitic Agents.)