Eliglustat hemitartrate - ≥99% , CAS No.928659-70-5

CAS: 928659-70-5 Cat. No.: E413101 Summenformel: C₅₀H₇₈N₄O₁₄ Molekulargewicht: 959.17 PubChem CID: 52918379

GRADE & PURITY ≥99%

Synonyms

AC-35333 | Eliglustat tartrate | EMD-IT-3456 | bis(1-((2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-(octanoylamino)propyl)pyrrolidinium) (2R,3R)-2,3-dihydroxysuccinate | MFCD20617651 | O,O-Dimethyl-S-(3-methyl-2,4-dioxo-3-aza-butyl)-dithiofosfa

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

Eliglustat hemitartrate Eliglustat hemitartrate (Genz-112638, Eliglustat tartrate) is a potent, specific and orally active inhibitor of glucosylceramide synthase with IC50 of 24 nM.

Targets

Glucosylceramide Synthase (Cell-free assay) 24 nM

Specifications

Synonyme

AC-35333 | Eliglustat tartrate | EMD-IT-3456 | bis(1-((2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-(octanoylamino)propyl)pyrrolidinium) (2R,3R)-2,3-dihydroxysuccinate | MFCD20617651 | O,O-Dimethyl-S-(3-methyl-2,4-dioxo-3-aza-butyl)-dithiofosfa

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

Eliglustat hemitartrate (Genz-112638, Eliglustat tartrate) is a potent, specific and orally active inhibitor of glucosylceramide synthase with IC50 of 24 nM.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥99%

Namen und Kennungen

• Pubchem Sid: 504771070
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771070
• Kanonisches Lächeln: CCCCCCCC(=O)NC(CN1CCCC1)C(C2=CC3=C(C=C2)OCCO3)O.CCCCCCCC(=O)NC(CN1CCCC1)C(C2=CC3=C(C=C2)OCCO3)O.C(C(C(=O)O)O)(C(=O)O)O
• IUPAC Name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]octanamide;(2R,3R)-2,3-dihydroxybutanedioic acid
• InChIKey: KUBARPMUNHKBIQ-VTHUDJRQSA-N
• INCHI: 1S/2C23H36N2O4.C4H6O6/c2*1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20;5-1(3(7)8)2(6)4(9)10/h2*10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26);1-2,5-6H,(H,7,8)(H,9,10)/t2*19-,23-;1-,2-/m111/s1
• Isomere SMILES: CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
• PubChem CID: 52918379
• Molekulargewicht: 959.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Alkyl aryl ethers Aralkylamines Para dioxins N-alkylpyrrolidines N-acyl amines Dicarboxylic acids and derivatives Benzenoids 1,3-aminoalcohols Trialkylamines Secondary carboxylic acid amides Secondary alcohols Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Aromatic alcohols Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Not available
• Substituents: Benzo-1,4-dioxane - Alkyl aryl ether - Aralkylamine - Dicarboxylic acid or derivatives - Fatty amide - N-acyl-amine - Para-dioxin - N-alkylpyrrolidine - Fatty acyl - Benzenoid - 1,3-aminoalcohol - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Secondary alcohol - Amino acid or derivatives - Carboxamide group - Azacycle - Oxacycle - Carboxylic acid derivative - Ether - Amine - Organopnictogen compound - Organic nitrogen compound - Aromatic alcohol - Carbonyl group - Organic oxygen compound - Alcohol - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.
• External Descriptors: tartrate

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

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 100 mg/mL (104.25 mM); Water: 100 mg/mL (104.25 mM); Ethanol: 10 mg/mL (10.42 mM)
• Empfindlichkeit: Moisture sensitive
• Molekulargewicht: 959.200 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 25
• Exact Mass: 958.551 Da
• Monoisotopic Mass: 958.551 Da
• Topological Polar Surface Area: 257.000 Ų
• Heavy Atom Count: 68
• Formal Charge: 0
• Complexity: 617.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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: 3

XLogP3