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

CAS: 928659-70-5 Cat. No.: E413101 分子式: C₅₀H₇₈N₄O₁₄ 分子量: 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

概要

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

同義語

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

仕様と純度

≥99%

生化学的・生理学的メカニズム

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

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥99%

名前と識別子

• パブケム・シド: 504771070
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504771070
• カノニカル・スマイル: 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
• 異性体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
• 分子量: 959.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: 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)
• 感度: Moisture sensitive
• 分子量: 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