4E2RCat - ≥98%, mixture of isomers , CAS No.432499-63-3

CAS: 432499-63-3 Cat. No.: E412440 Molecular Weight: 455.93 PubChem CID: 2287236

GRADE & PURITY ≥98%, mixture of isomers

Synonyms

PD103111 | BS-51906 | 5-[5-[(Z)-(3-benzyl-4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]-2-furyl]-2-chloro-benzoic acid | HY-100733 | (Z)-5-(5-((3-Benzyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)-2-chlorobenzoic acid | NB-217 | AT14170 | 5-(5-(

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

4E2RCat is a potent inhibitor of eIF4E-eIF4G interaction with IC50 of 13.5 μM.

Specifications

Synonyms

PD103111 | BS-51906 | 5-[5-[(Z)-(3-benzyl-4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]-2-furyl]-2-chloro-benzoic acid | HY-100733 | (Z)-5-(5-((3-Benzyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)-2-chlorobenzoic acid | NB-217 | AT14170 | 5-(5-(

Specifications & Purity

≥98%, mixture of isomers

Biochemical and Physiological Mechanisms

4E2RCat is a potent inhibitor of eIF4E-eIF4G interaction with IC50 of 13.5 μM.

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: C1=CC=C(C=C1)CN2C(=O)C(=CC3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)SC2=S
• IUPAC Name: 5-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
• InChIKey: WOBPZFKXPCYOLU-ODLFYWEKSA-N
• INCHI: 1S/C22H14ClNO4S2/c23-17-8-6-14(10-16(17)21(26)27)18-9-7-15(28-18)11-19-20(25)24(22(29)30-19)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,26,27)/b19-11-
• Isomeric SMILES: C1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)/SC2=S
• PubChem CID: 2287236
• Molecular Weight: 455.93

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 2-halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Chlorobenzenes Thiazolidinethiones Aryl chlorides Vinylogous halides Cyclic dithiocarbamic acid esters Furans Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organosulfur compounds Organochlorides Carbonyl compounds Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Thiazolidinethione - Cyclic dithiocarbamic acid ester - Furan - Thiazolidine - Heteroaromatic compound - Dithiocarbamic acid ester - Vinylogous halide - Organoheterocyclic compound - Azacycle - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonyl group - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organochloride - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• 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: 455.900 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 455.005 Da
• Monoisotopic Mass: 455.005 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 724.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1