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

CAS: 1534358-79-6 Cat. No.: C412315 Formule: C₂₅H₂₅NO₅ Poids moléculaire: 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

Vue d’ensemble

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

Synonymes

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,

Spécifications et pureté

≥96%, mixture of isomers

Mécanismes biochimiques et physiologiques

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.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥96%

Noms et identifiants

Pubchem Sid

528763793

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528763793

Sourires canoniques

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

Isomères 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

Poids moléculaire

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
    • Classe Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Mécanismes d'action

Propriétés chimiques et physiques

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