AVE-0118 - Moligand™, ≥98% , CAS No.498577-53-0

CAS: 498577-53-0 Cat. No.: A1342068 Formula: C₃₀H₂₉N₃O₃ Molecular Weight: 479.57

GRADE & PURITY Moligand™, ≥98%

Synonyms

AVE0118 | AVE 0118 | 2'-((2-(4-methoxyphenyl)acetamido)methyl)-N-(2-(pyridin-3-yl)ethyl)-[1,1'-biphenyl]-2-carboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

AVE-0118 is a Kv1.5 potassium channel blocker and antiarrhythmic agent. AVE-0118 blocks neuronal Kv1.5 potassium channels, thereby enhancing the release of norepinephrine. AVE-0118 enhances field stimulation-induced neurogenic contraction, an effect sensitive to α1-adrenergic receptor blockade. AVE-0118 terminates persistent atrial fibrillation in some dogs. AVE-0118 is applicable to research related to atrial fibrillation and persistent atrial fibrillation.

Specifications

Synonyms

AVE0118 | AVE 0118 | 2'-((2-(4-methoxyphenyl)acetamido)methyl)-N-(2-(pyridin-3-yl)ethyl)-[1,1'-biphenyl]-2-carboxamide

Specifications & Purity

Moligand™, ≥98%

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.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)CC(=O)NCC2=CC=CC=C2C3=CC=CC=C3C(=O)NCCC4=CN=CC=C4
• IUPAC Name: 2-[2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-N-(2-pyridin-3-ylethyl)benzamide
• InChIKey: CHDSRMIDIQABTP-UHFFFAOYSA-N
• INCHI: 1S/C30H29N3O3/c1-36-25-14-12-22(13-15-25)19-29(34)33-21-24-8-2-3-9-26(24)27-10-4-5-11-28(27)30(35)32-18-16-23-7-6-17-31-20-23/h2-15,17,20H,16,18-19,21H2,1H3,(H,32,35)(H,33,34)
• Isomeric SMILES: COC1=CC=C(C=C1)CC(=O)NCC2=CC=CC=C2C3=CC=CC=C3C(=O)NCCC4=CN=CC=C4
• Alternate CAS: 498577-53-0
• MeSH Entry Terms: AVE 0118;AVE-0118;AVE0118
• Molecular Weight: 479.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenylacetamides Benzamides Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - Phenylacetamide - Benzamide - Benzoic acid or derivatives - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyridine - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Carbonyl group - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

Chemical and Physical Properties

• Molecular Weight: 479.600 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 479.221 Da
• Monoisotopic Mass: 479.221 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 678.000
• 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: 1