COH000 - ≥96%, mixture of isomers , CAS No.1534358-79-6

CAS: 1534358-79-6 Cat. No.: C412315 Peso molecular: 419.47

GRADE & PURITY ≥96%, mixture of isomers

Synonyms

7-​Oxabicyclo[2.2.1]​hepta-​2,​5-​diene-​2,​3-​dicarboxylic acid,1-​[(1R)​-​2-​(4-​methylphenyl)​-​1-​(phenylamino)​ethyl]​-​,2,​3-​dimethyl ester,(1R,​4S)​- | (1R,4S)-Dimethyl 1-((R)-1-(phenylamino)-2-(p-tolyl)ethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

COH000 is an allosteric, covalent and irreversible inhibitor of ubiquitin-like 1-activating enzyme (SUMO-activating enzyme) (E1), with an IC50 of 0.2 μM for SUMOylation in vitro。

Specifications

Sinónimos

7-​Oxabicyclo[2.2.1]​hepta-​2, ​5-​diene-​2, ​3-​dicarboxylic acid, 1-​[(1R)​-​2-​(4-​methylphenyl)​-​1-​(phenylamino)​ethyl]​-​, 2, ​3-​dimethyl ester, (1R, ​4S)​- | (1R, 4S)-Dimethyl 1-((R)-1-(phenylamino)-2-(p-tolyl)ethyl)-7-oxabicyclo[2.2.1]hepta-2, 5-diene-2,

Especificaciones y pureza

≥96%, mixture of isomers

Mecanismos bioquímicos y fisiológicos

COH000 is an allosteric, covalent and irreversible ubiquitin-like 1-activating enzyme (SUMO-activating enzyme / E1) inhibitor with IC50 of 0.2 μM for SUMOylation in vitro.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)CC(C23C=CC(O2)C(=C3C(=O)OC)C(=O)OC)NC4=CC=CC=C4
• IUPAC Name: dimethyl (1R,4S)-1-[(1R)-1-anilino-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
• InChIKey: UFPINDDCTUCUSA-DFIYOIEZSA-N
• INCHI: 1S/C25H25NO5/c1-16-9-11-17(12-10-16)15-20(26-18-7-5-4-6-8-18)25-14-13-19(31-25)21(23(27)29-2)22(25)24(28)30-3/h4-14,19-20,26H,15H2,1-3H3/t19-,20+,25-/m0/s1
• Isómeros SMILES: CC1=CC=C(C=C1)C[C@H]([C@]23C=C[C@H](O2)C(=C3C(=O)OC)C(=O)OC)NC4=CC=CC=C4
• Peso molecular: 419.47
• Reaxy-Rn: 35633832
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35633832&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: Methoxyanilines Phenylalkylamines Secondary alkylarylamines Fatty acid esters Dicarboxylic acids and derivatives Methyl esters Enoate esters Dihydrofurans Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Amphetamine or derivatives - Methoxyaniline - Phenylalkylamine - Secondary aliphatic/aromatic amine - Fatty acid ester - Fatty acyl - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Dihydrofuran - Carboxylic acid ester - Amino acid or derivatives - Oxacycle - Organoheterocyclic compound - Secondary amine - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 50 mg/mL (119.19 mM); Ethanol: 1 mg/mL (2.38 mM); Water: Insoluble
• Peso molecular: 419.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 419.173 Da
• Monoisotopic Mass: 419.173 Da
• Topological Polar Surface Area: 73.900 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 745.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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