Eliglustat hemitartrate - 10mM in DMSO , CAS No.928659-70-5

CAS: 928659-70-5 Cat. No.: E426962 Peso molecular: 959.17 PubChem CID: 52918379

GRADE & PURITY 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

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

Sinónimos

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

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

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

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros 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
• Peso molecular: 959.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 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