LY 456236 hydrochloride - ≥98% , CAS No.338736-46-2

CAS: 338736-46-2 Cat. No.: L274794 Molecular Weight: 317.77 EC Number: 803-515-6

GRADE & PURITY ≥98%

Synonyms

Avasimibe (USAN/INN) | LY456236 | LY-456236 | 6-methoxy-N-(4-methoxyphenyl)quinazolin-4-amine hydrochloride. | A924508 | 6-methoxy-N-(4-methoxyphenyl)quinazolin-4-amine Hydrochloride | 6-methoxy-N-(4-methoxyphenyl)quinazolin-4-amine;hydrochloride | 4-Quin

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

Store at +4°C. Store under desiccating conditions. The product can be stored for up to 12 months.

LY 456236 hydrochloride is an mGlu1 receptor antagonist with an ic50 value of 143 nM. LY456236 has selective, non-competitive and oral activity, and can inhibit the hydrolysis of inositol phosphate with IC50 of 0.145 μM. LY 456236 hydrochloride inhibited EGFR with IC50 of 0.91 μM.

Specifications

Synonyms

Avasimibe (USAN/INN) | LY456236 | LY-456236 | 6-methoxy-N-(4-methoxyphenyl)quinazolin-4-amine hydrochloride. | A924508 | 6-methoxy-N-(4-methoxyphenyl)quinazolin-4-amine Hydrochloride | 6-methoxy-N-(4-methoxyphenyl)quinazolin-4-amine;hydrochloride | 4-Quin

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Selective non-competitive antagonist at the mGlu 1 receptor. Inhibits agonist induced phosphoinositide hydrolysis in vitro (IC 50 = 140 nM) and in vivo following systemic administration.

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Action Type

ANTAGONIST

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NC2=NC=NC3=C2C=C(C=C3)OC.Cl
• IUPAC Name: 6-methoxy-N-(4-methoxyphenyl)quinazolin-4-amine;hydrochloride
• InChIKey: AVKFOWUSTVWZQN-UHFFFAOYSA-N
• INCHI: 1S/C16H15N3O2.ClH/c1-20-12-5-3-11(4-6-12)19-16-14-9-13(21-2)7-8-15(14)17-10-18-16;/h3-10H,1-2H3,(H,17,18,19);1H
• Isomeric SMILES: COC1=CC=C(C=C1)NC2=NC=NC3=C2C=C(C=C3)OC.Cl
• Molecular Weight: 317.77
• Reaxy-Rn: 24311401
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24311401&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Secondary amines Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrimidine - Heteroaromatic compound - Azacycle - Ether - Secondary amine - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Hydrochloride - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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

• Solubility: Soluble in DMSO to 50 mM (with warming)
• Sensitivity: Moisture sensitive
• Molecular Weight: 317.770 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 317.093 Da
• Monoisotopic Mass: 317.093 Da
• Topological Polar Surface Area: 56.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 321.000
• 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

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