APS6-45 - ≥98% , CAS No.2188236-41-9

CAS: 2188236-41-9 Cat. No.: A412981 Molecular Weight: 548.39

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

APS6-45 is an orally active tumor-calibrated inhibitor (TCI) that inhibits RAS/MAPK signaling and exhibits antitumor activity.

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

• Canonical Smiles: CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=C(C=CC(=C3)C(C(F)(F)F)(C(F)(F)F)F)F
• IUPAC Name: 4-[4-[[2-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
• InChIKey: MVUPJRHPAMCBQJ-UHFFFAOYSA-N
• INCHI: 1S/C23H16F8N4O3/c1-32-19(36)18-11-15(8-9-33-18)38-14-5-3-13(4-6-14)34-20(37)35-17-10-12(2-7-16(17)24)21(25,22(26,27)28)23(29,30)31/h2-11H,1H3,(H,32,36)(H2,34,35,37)
• Molecular Weight: 548.39
• Reaxy-Rn: 32604335
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32604335&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Pyridinecarboxylic acids and derivatives Polyhalopyridines Phenol ethers Methylpyridines Fluorobenzenes 2-halopyridines N-acyl amines Heteroaromatic compounds Organic carbonic acids and derivatives Ethers Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylurea - Pyridine carboxylic acid or derivatives - Polyhalopyridine - Phenol ether - 2-halopyridine - Methylpyridine - Halobenzene - Fluorobenzene - Pyridine - N-acyl-amine - Heteroaromatic compound - Carbonic acid derivative - Carboxamide group - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea 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

• Molecular Weight: 548.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 548.109 Da
• Monoisotopic Mass: 548.109 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 805.000
• 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