GRADE & PURITY Moligand™, ≥98%

Synonyms

tert-Butyl 3-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydroisoxazole-3-carboxamido)butanoate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

CBM-301940 (compound 5) is a CoA decarboxylase (MCD) inhibitor with IC50 value of 23 nM. CBM-301940 can be used in the study of cardiovascular diseases.

Specifications

Synonyms

tert-Butyl 3-(5-(1, 1, 1, 3, 3, 3-hexafluoro-2-hydroxypropan-2-yl)-4, 5-dihydroisoxazole-3-carboxamido)butanoate

Specifications & Purity

Moligand™, ≥98%

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.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(CC(=O)OC(C)(C)C)NC(=O)C1=NOC(C1)C(C(F)(F)F)(C(F)(F)F)O
• IUPAC Name: tert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate
• InChIKey: SBPVPWWNQIKSKL-UHFFFAOYSA-N
• INCHI: 1S/C15H20F6N2O5/c1-7(5-10(24)27-12(2,3)4)22-11(25)8-6-9(28-23-8)13(26,14(16,17)18)15(19,20)21/h7,9,26H,5-6H2,1-4H3,(H,22,25)
• Isomeric SMILES: CC(CC(=O)OC(C)(C)C)NC(=O)C1=NOC(C1)C(C(F)(F)F)(C(F)(F)F)O
• Molecular Weight: 422.32
• Reaxy-Rn: 10594020
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10594020&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Beta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Fatty acid esters Tertiary alcohols Isoxazolines Secondary carboxylic acid amides Oxime ethers Fluorohydrins Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Beta amino acid or derivatives - Fatty acid ester - Fatty acyl - Isoxazoline - Tertiary alcohol - Carboxamide group - Carboxylic acid ester - Fluorohydrin - Halohydrin - Oxime ether - Secondary carboxylic acid amide - Azacycle - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organooxygen compound - Organohalogen compound - Organic oxide - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Alcohol - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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

Associated Targets(Human)

MLYCD Tchem Malonyl-CoA decarboxylase, mitochondrial (1 Activities)

Discover Target: MLYCD

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 42.23, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 42.23, Max Conc. mM: 100
• Molecular Weight: 422.320 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 422.128 Da
• Monoisotopic Mass: 422.128 Da
• Topological Polar Surface Area: 97.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 624.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1