APS-2-79 - Moligand™,≥99% , CAS No.2002381-25-9

CAS: 2002381-25-9 Cat. No.: A647721 Formula: C₂₃H₂₁N₃O₃ Molecular Weight: 387.43

GRADE & PURITY Moligand™, ≥99%

Synonyms

6,7-Dimethoxy-N-(2-methyl-4-phenoxyphenyl)quinazolin-4-amine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

6,7-Dimethoxy-N-(2-methyl-4-phenoxyphenyl)quinazolin-4-amine

Specifications & Purity

Moligand™,≥99%

Biochemical and Physiological Mechanisms

APS-2-79 is a KSR-dependent MEK antagonist. APS-2-79 inhibits ATP biotin binding to KSR2 within the KSR2-MEK1 complexe with an IC50 of 120 nM. APS-2-79 makes the stabilization of the KSR inactive state antagonizes oncogenic Ras-MAPK signaling.

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

ANTAGONIST

Purity

≥99%

Names and Identifiers

Canonical Smiles

CC1=C(C=CC(=C1)OC2=CC=CC=C2)NC3=NC=NC4=CC(=C(C=C43)OC)OC

IUPAC Name

6,7-dimethoxy-N-(2-methyl-4-phenoxyphenyl)quinazolin-4-amine

InChIKey

PEKZLFZZBGBOPJ-UHFFFAOYSA-N

INCHI

1S/C23H21N3O3/c1-15-11-17(29-16-7-5-4-6-8-16)9-10-19(15)26-23-18-12-21(27-2)22(28-3)13-20(18)24-14-25-23/h4-14H,1-3H3,(H,24,25,26)

Alternate CAS

2002381-31-7

Molecular Weight

387.43

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Quinazolinamines Diarylethers Phenoxy compounds Anisoles Aniline and substituted anilines Toluenes Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Secondary amines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylether - Quinazolinamine - Diaryl ether - Diazanaphthalene - Quinazoline - Phenoxy compound - Aniline or substituted anilines - Phenol ether - Anisole - Toluene - Aminopyrimidine - Alkyl aryl ether - Imidolactam - Pyrimidine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Secondary amine - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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: DMSO : 20 mg/mL (51.62 mM; Need ultrasonic)
• Molecular Weight: 387.400 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 387.158 Da
• Monoisotopic Mass: 387.158 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 502.000
• 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