MBX2329 - ≥98% , CAS No.1438272-42-4

CAS: 1438272-42-4 Cat. No.: M412589 Formula: C₁₆H₂₆ClNO Molecular Weight: 283.83

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

MBX2329 is a specific inhibitor of HA-mediated viral entry that inhibits HPAI H5N1 virus strain and HA-mediated viral entry.

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

MBX2329 is a specific inhibitor of HA-mediated viral entry that inhibits HPAI H5N1 virus strain and HA-mediated viral entry.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

Pubchem Sid

528765423

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528765423

Canonical Smiles

CCC1=CC=CC=C1OCCN2CCCCCC2.Cl

IUPAC Name

1-[2-(2-ethylphenoxy)ethyl]azepane;hydrochloride

InChIKey

JMIAUPZSIMYFEG-UHFFFAOYSA-N

INCHI

1S/C16H25NO.ClH/c1-2-15-9-5-6-10-16(15)18-14-13-17-11-7-3-4-8-12-17;/h5-6,9-10H,2-4,7-8,11-14H2,1H3;1H

Isomeric SMILES

CCC1=CC=CC=C1OCCN2CCCCCC2.Cl

Molecular Weight

283.83

Reaxy-Rn

23662040

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23662040&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Azepanes Alkyl aryl ethers Trialkylamines Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Azepane - Monocyclic benzene moiety - Tertiary amine - Tertiary aliphatic amine - Azacycle - Ether - Organoheterocyclic compound - Amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Hydrochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

Associated Targets(non-human)

Influenza B virus (2113 Activities)

Explore this target

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

Influenza A virus (11224 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Molecular Weight: 283.830 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 283.17 Da
• Monoisotopic Mass: 283.17 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 211.000
• 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: 2

XLogP3