Eeyarestatin I - ≥98%(HPLC) , CAS No.412960-54-4

CAS: 412960-54-4 Cat. No.: E286714 Formula: C₂₇H₂₅Cl₂N₇O₇ Molecular Weight: 630.44

GRADE & PURITY ≥98%(HPLC)

Synonyms

CBDivE_003853 | 2-[3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-oxoimidazolidin-1-yl]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide | DTXSID20849579 | HMS3874C03 | eeyarestatin I | NCGC00346884-01

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

CBDivE_003853 | 2-[3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-oxoimidazolidin-1-yl]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide | DTXSID20849579 | HMS3874C03 | eeyarestatin I | NCGC00346884-01

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent inhibitor of endoplasmic reticulum associated protein degradation (ERAD). Specifically targets the p97-associated deubiquinating process (PAD) and inhibits ataxin-3 (atx3)-dependent deubiquitination. Also inhibits Sec61-mediated protein translocati

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

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

Canonical Smiles

CC1(C(N(C(=O)N1CC(=O)NN=CC=CC2=CC=C(O2)[N+](=O)[O-])C3=CC=C(C=C3)Cl)N(C(=O)NC4=CC=C(C=C4)Cl)O)C

IUPAC Name

2-[3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-oxoimidazolidin-1-yl]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide

InChIKey

JTUXTPWYZXWOIB-UHFFFAOYSA-N

INCHI

1S/C27H25Cl2N7O7/c1-27(2)24(35(40)25(38)31-19-9-5-17(28)6-10-19)34(20-11-7-18(29)8-12-20)26(39)33(27)16-22(37)32-30-15-3-4-21-13-14-23(43-21)36(41)42/h3-15,24,40H,16H2,1-2H3,(H,31,38)(H,32,37)

Isomeric SMILES

CC1(C(N(C(=O)N1CC(=O)NN=CC=CC2=CC=C(O2)[N+](=O)[O-])C3=CC=C(C=C3)Cl)N(C(=O)NC4=CC=C(C=C4)Cl)O)C

Molecular Weight

630.44

Reaxy-Rn

21494620

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21494620&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylimidazolidines
• Alternative Parents: Alpha amino acids and derivatives N-phenylureas Nitroaromatic compounds Nitrofurans Chlorobenzenes Aryl chlorides Imidazolidinones Heteroaromatic compounds Ureas Oxacyclic compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organic salts Organic zwitterions Organochlorides Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylimidazolidine - Alpha-amino acid or derivatives - N-phenylurea - Nitroaromatic compound - 2-nitrofuran - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Heteroaromatic compound - Furan - Organic nitro compound - C-nitro compound - Urea - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Oxacycle - Organic oxoazanium - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Organic salt - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl 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: Solvent:DMSO, Max Conc. mg/mL: 63.04, Max Conc. mM: 100
• Molecular Weight: 630.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 629.119 Da
• Monoisotopic Mass: 629.119 Da
• Topological Polar Surface Area: 177.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1090.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 2
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1