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

CAS: 1534358-79-6 Cat. No.: C412315 Molecular Weight: 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

Overview

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

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,

Specifications & Purity

≥96%, mixture of isomers

Biochemical and Physiological Mechanisms

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.

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

≥96%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 50 mg/mL (119.19 mM); Ethanol: 1 mg/mL (2.38 mM); Water: Insoluble
• Molecular Weight: 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