TIE-2/VEGFR-2 kinase-IN-4 , CAS No.433224-29-4

CAS: 433224-29-4 Cat. No.: T929569 Molecular Weight: 539.400

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1=COC(=C1)C(=O)NC2=NC3=C(N2)C=C(C=C3)OC4=CC=C(C=C4)NC(=O)NC5=C(C=CC(=C5)C(F)(F)F)F
• IUPAC Name: N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]furan-2-carboxamide
• InChIKey: ODKIFGJQIHHLAP-UHFFFAOYSA-N
• INCHI: 1S/C26H17F4N5O4/c27-18-9-3-14(26(28,29)30)12-20(18)34-25(37)31-15-4-6-16(7-5-15)39-17-8-10-19-21(13-17)33-24(32-19)35-23(36)22-2-1-11-38-22/h1-13H,(H2,31,34,37)(H2,32,33,35,36)
• Molecular Weight: 539.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Trifluoromethylbenzenes N-phenylureas Benzimidazoles Phenoxy compounds Phenol ethers 2-heteroaryl carboxamides Furoic acid and derivatives Fluorobenzenes Aryl fluorides Imidazoles Heteroaromatic compounds Ureas Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Carbonyl compounds Organofluorides Alkyl fluorides Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Trifluoromethylbenzene - N-phenylurea - Benzimidazole - 2-heteroaryl carboxamide - Furoic acid or derivatives - Phenoxy compound - Phenol ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Azole - Heteroaromatic compound - Furan - Imidazole - Carboxamide group - Urea - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Alkyl fluoride - Organohalogen compound - Carbonyl group - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl 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

• Molecular Weight: 539.400 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 539.122 Da
• Monoisotopic Mass: 539.122 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 859.000
• 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