Vapendavir diphosphate - ≥98% , CAS No.1198151-75-5

CAS: 1198151-75-5 Cat. No.: V649959 Fórmula: C₂₁H₃₂N₄O₁₁P₂ Peso molecular: 578.45 PubChem CID: 44474071

GRADE & PURITY ≥98%

Synonyms

BTA798 diphosphate | 1,2-Benzisoxazole, 3-ethoxy-6-(2-(1-(6-methyl-3-pyridazinyl)-4-piperidinyl)ethoxy)-, phosphate (1:2) | HY-106254A | 3-Ethoxy-6-(2-(1-(6-methylpyridazin-3-yl)piperidin-4-yl)ethoxy)benzo[d]isoxazole bis(phosphate) | Vapendavir (diphosph

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Visão geral

Vapendavir diphosphate (BTA798 diphosphate) is a potent enteroviral capsid binder (CB). Vapendavir diphosphate (BTA798 diphosphate) possesses potent antiviral activity for enterovirus 71 (EV71) replication, with EC 50 values of 0.5-1.4 μM in different EV71 strains

In Vitro

Vapendavir (BTA798) efficiently inhibit the in vitro replication of 21 EV71 strains/isolates that are representative of the different genogroups A, B, and C. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:EC50: 0.5-1.4 μM (EV71 strains)

Specifications

Sinónimos

BTA798 diphosphate | 1,2-Benzisoxazole, 3-ethoxy-6-(2-(1-(6-methyl-3-pyridazinyl)-4-piperidinyl)ethoxy)-, phosphate (1:2) | HY-106254A | 3-Ethoxy-6-(2-(1-(6-methylpyridazin-3-yl)piperidin-4-yl)ethoxy)benzo[d]isoxazole bis(phosphate) | Vapendavir (diphosph

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

Vapendavir diphosphate (BTA798 diphosphate) is a potent enteroviral capsid binder (CB). Vapendavir diphosphate (BTA798 diphosphate) possesses potent antiviral activity for enterovirus 71 (EV71) replication, with EC 50 values of 0.5-1.4 μM in different EV7

Condições de armazenamento de armazenamento

Store at 2-8°C,Desiccated

Enviado em

Wet ice

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

Pureza

≥98%

Nomes e identificadores

• Sorrisos canónicos: CCOC1=NOC2=C1C=CC(=C2)OCCC3CCN(CC3)C4=NN=C(C=C4)C.OP(=O)(O)O.OP(=O)(O)O
• IUPAC Name: 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole;phosphoric acid
• InChIKey: MIUFDXZDQWMWRR-UHFFFAOYSA-N
• INCHI: 1S/C21H26N4O3.2H3O4P/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20;2*1-5(2,3)4/h4-7,14,16H,3,8-13H2,1-2H3;2*(H3,1,2,3,4)
• SMILES isoméricas: CCOC1=NOC2=C1C=CC(=C2)OCCC3CCN(CC3)C4=NN=C(C=C4)C.OP(=O)(O)O.OP(=O)(O)O
• CAS alternativo: 1198151-75-5
• PubChem CID: 44474071
• Peso molecular: 578.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzisoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzisoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzisoxazoles
• Alternative Parents: Phenol ethers Dialkylarylamines Aminopyridazines Alkyl aryl ethers Piperidines Organic phosphoric acids and derivatives Imidolactams Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzisoxazole - Dialkylarylamine - Phenol ether - Alkyl aryl ether - Aminopyridazine - Organic phosphoric acid derivative - Imidolactam - Benzenoid - Pyridazine - Piperidine - Azole - Heteroaromatic compound - Isoxazole - Tertiary amine - Ether - Oxacycle - Azacycle - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzisoxazoles. These are aromatic compounds containing a benzene ring fused to an isoxazole ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen atom.
• 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

Propriedades químicas e físicas

• Solubilidade: DMSO : 6.75 mg/mL (11.67 mM; Need ultrasonic)
• Peso molecular: 578.400 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 7
• Exact Mass: 578.154 Da
• Monoisotopic Mass: 578.154 Da
• Topological Polar Surface Area: 229.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 524.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

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