Celgosivir - ≥98% , Alpha glucosidase inhibitor, CAS No.121104-96-9, Alpha glucosidase inhibitor

CAS: 121104-96-9 Cat. No.: C357116 Formule: C₁₂H₂₁NO₅ Poids moléculaire: 259.3

GRADE & PURITY ≥98%

Synonyms

DB06580 | (1S,6S,7S,8R,8aR)-Octahydro-1,7,8-trihydroxy-6-indolizinyl butyrate | 6-O-Butanoylcastanospermine | BuCast | SCHEMBL135812 | VIR-222 | 6-Butyryl castanospermine | MBI 3253; MDL 28574; MX3253 | Butanoic acid, octahydro-1,7,8-trihydroxy-6-indolizi

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Celgosivir is an α-glucosidase I inhibitor that can be studied for its potential use in the treatment of HCV infection.

Specifications

Synonymes

DB06580 | (1S,6S,7S,8R,8aR)-Octahydro-1,7,8-trihydroxy-6-indolizinyl butyrate | 6-O-Butanoylcastanospermine | BuCast | SCHEMBL135812 | VIR-222 | 6-Butyryl castanospermine | MBI 3253; MDL 28574; MX3253 | Butanoic acid, octahydro-1,7,8-trihydroxy-6-indolizi

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Mécanisme d'action

Alpha glucosidase inhibitor

Pureté

≥98%

Propriétés du produit

• ALogP: -0.8

Noms et identifiants

• Sourires canoniques: CCCC(=O)OC1CN2CCC(C2C(C1O)O)O
• IUPAC Name: [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate
• InChIKey: HTJGLYIJVSDQAE-VWNXEWBOSA-N
• INCHI: 1S/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12+/m0/s1
• Isomères SMILES: CCCC(=O)O[C@H]1CN2CC[C@@H]([C@@H]2[C@H]([C@@H]1O)O)O
• Poids moléculaire: 259.3
• Reaxy-Rn: 13566658
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13566658&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indolizidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indolizidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolizidines
• Alternative Parents: Fatty acid esters Piperidines N-alkylpyrrolidines Trialkylamines Secondary alcohols Carboxylic acid esters Amino acids and derivatives 1,2-aminoalcohols Polyols Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Indolizidine - Fatty acid ester - Piperidine - N-alkylpyrrolidine - Fatty acyl - Pyrrolidine - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - 1,2-aminoalcohol - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Polyol - Monocarboxylic acid or derivatives - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Alcohol - Carbonyl group - Amine - Hydrocarbon derivative - Organic oxide - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen.
• External Descriptors: Not available

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

Cibles associées (non humaines)

dengue virus type 4 (242 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

dengue virus type 1 (258 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

dengue virus type 2 (2400 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

dengue virus type 3 (207 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in DMSO.
• Indice de réfraction: n20D1.57 (Predicted)
• Point d'ébullition (°C): 422.9° C
• Point de fusion (°C): 147.02° C
• Poids moléculaire: 259.300 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 259.142 Da
• Monoisotopic Mass: 259.142 Da
• Topological Polar Surface Area: 90.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 311.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 121104-96-9, the molecular formula is C12H21NO5, and the molecular weight is 259.3 g/mol. InChIKey HTJGLYIJVSDQAE-VWNXEWBOSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.