Emodepside - 10mM in DMSO , CAS No.155030-63-0

CAS: 155030-63-0 Cat. No.: E421847 Fórmula: C₆₀H₉₀N₆O₁₄ Peso molecular: 1119.39 Número CE: 604-993-7

GRAU & PUREZA 10mM in DMSO

Synonyms

Emodepside|155030-63-0|Bay-44-4400|Emodepside [INN]|emodepsida|emodepsidum|UNII-YZ647Y5GC9|BAY 44-4400|YZ647Y5GC9|CHEBI:78739|PF-1022-221|PF 1022-221|DTXSID50165799|PROCOX COMPONENT EMODEPSIDE|PROFENDER COMPONENT EMODEPSIDE|EMODEPSIDE COMPONENT OF PROCOX|

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

Information

Emodepside Emodepside (QHT06, BAY 44-4400, PF 1022-221), a semisynthetic derivative of PF1022A, is a cyclooctadepsipeptide with broad-spectrum anthelmintic activity. Emodepside activates Ca-dependent SLO-1-like K channels .

Targets

Ca-dependent SLO-1-like K channels

Especificações

Sinónimos

Emodepside | 155030-63-0 | Bay-44-4400 | Emodepside [INN] | emodepsida | emodepsidum | UNII-YZ647Y5GC9 | BAY 44-4400 | YZ647Y5GC9 | CHEBI:78739 | PF-1022-221 | PF 1022-221 | DTXSID50165799 | PROCOX COMPONENT EMODEPSIDE | PROFENDER COMPONENT EMODEPSIDE | EMODEPSIDE COMPONENT OF PROCOX |

Especificações e pureza

10mM in DMSO

Mecanismos bioquímicos e fisiológicos

Emodepside (QHT06, BAY 44-4400, PF 1022-221), a semisynthetic derivative of PF1022A, is a cyclooctadepsipeptide with broad-spectrum anthelmintic activity. Emodepside activates Ca-dependent SLO-1-like K channels.

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Propriedades do produto

ALogP

7.503

hba_count

14

Ligação rotativa

14

Nomes e identificadores

Pubchem Sid

528771178

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528771178

Sorrisos canónicos

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

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

InChIKey

ZMQMTKVVAMWKNY-YSXLEBCMSA-N

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

SMILES isoméricas

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

Peso molecular

1119.39

Reaxy-Rn

31715045

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31715045&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Peptidomimetics
      • Subclass Depsipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Peptidomimetics
• Subclass: Depsipeptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclic depsipeptides
• Alternative Parents: Macrolide lactams Tetracarboxylic acids and derivatives Alpha amino acid esters Macrolides and analogues Macrolactams Phenylmorpholines Aniline and substituted anilines Dialkylarylamines Tertiary carboxylic acid amides Carboxylic acid esters Lactams Lactones Dialkyl ethers Oxacyclic compounds Azacyclic compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cyclic depsipeptide - Macrolide lactam - Alpha-amino acid ester - Macrolide - Macrolactam - Tetracarboxylic acid or derivatives - Phenylmorpholine - Alpha-amino acid or derivatives - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Monocyclic benzene moiety - Morpholine - Oxazinane - Benzenoid - Tertiary carboxylic acid amide - Carboxylic acid ester - Amino acid or derivatives - Lactone - Lactam - Tertiary amine - Carboxamide group - Carboxylic acid derivative - Oxacycle - Azacycle - Dialkyl ether - Ether - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Amine - Organopnictogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
• External Descriptors: semisynthetic derivative - cyclooctadepsipeptide

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriedades químicas e físicas

• DMSO (mg/mL) Solubilidade máxima: 100
• DMSO (mM) Solubilidade máxima: 89.3343696120208
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 1119.400 g/mol
• XLogP3: 9.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 14
• Exact Mass: 1118.65 Da
• Monoisotopic Mass: 1118.65 Da
• Topological Polar Surface Area: 211.000 Ų
• Heavy Atom Count: 80
• Formal Charge: 0
• Complexity: 1900.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1