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

CAS: 1198151-75-5 Cat. No.: V649959 Formule: C₂₁H₃₂N₄O₁₁P₂ Poids moléculaire: 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

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at 2-8°C,Desiccated

Expédié en

Wet ice

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

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: 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)
• Isomères SMILES: CCOC1=NOC2=C1C=CC(=C2)OCCC3CCN(CC3)C4=NN=C(C=C4)C.OP(=O)(O)O.OP(=O)(O)O
• CAS alternatif: 1198151-75-5
• PubChem CID: 44474071
• Poids moléculaire: 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
• Description: 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

Propriétés chimiques et physiques

• Solubilité: DMSO : 6.75 mg/mL (11.67 mM; Need ultrasonic)
• Poids moléculaire: 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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