Tebufelone - Moligand™, ≥97% , CAS No.112018-00-5

CAS: 112018-00-5 Cat. No.: T667919 Formula: C₂₀H₂₈O₂ Molecular Weight: 300.44

GRADE & PURITY Moligand™, ≥97%

Synonyms

Tebufelone|1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-yn-1-one|NE 11740|3',5'-Di-tert-butyl-4'-hydroxy-5-hexynophenone|NE-11740|1-(3,5-di-tert-butyl-4-hydroxyphenyl)hex-5-yn-1-one|5-Hexyn-1-one, 1-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)-|Tebufelona [INN-Spanish]|Tebufelona|Tebufelonum|5-Hexyn-1-one, 1-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-|Tebufelone [USAN:INN]|Tebufelonum [INN-Latin]|TEBUFELONE [INN]|Tebufelone (USAN/INN)|TEBUFELONE [USAN]|1-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-hex-5-yn-1-one

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Tebufelone (NE-11740), a nonsteroidal anti-inflammatory drug (NSAID), is a selective dual COX-2/5-lipoxygenase inhibitor. Tebufelone displays potent anti-inflammatory, analgesic and anti-pyretic properties.

Specifications

Synonyms

Tebufelone | 1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-yn-1-one | NE 11740 | 3',5'-Di-tert-butyl-4'-hydroxy-5-hexynophenone | NE-11740 | 1-(3,5-di-tert-butyl-4-hydroxyphenyl)hex-5-yn-1-one | 5-Hexyn-1-one, 1-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)- | Tebufelona [INN-Spanish] | Tebufelona | Tebufelonum | 5-Hexyn-1-one, 1-[3,5-bis(1,1- Show more

Specifications & Purity

Moligand™, ≥97%

Storage

Protected from light,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

≥97%

Product Properties

ALogP

5.5

Names and Identifiers

Pubchem Sid

528767469

Canonical Smiles

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)CCCC#C

IUPAC Name

1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-yn-1-one

InChIKey

ZHXUEUKVDMWSKV-UHFFFAOYSA-N

INCHI

1S/C20H28O2/c1-8-9-10-11-17(21)14-12-15(19(2,3)4)18(22)16(13-14)20(5,6)7/h1,12-13,22H,9-11H2,2-7H3

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)CCCC#C

Molecular Weight

300.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Phenylpropanes Benzoyl derivatives Aryl alkyl ketones Phenols Acetylides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Phenylpropane - Aryl alkyl ketone - Benzoyl - Phenol - Benzenoid - Monocyclic benzene moiety - Acetylide - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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

Associated Targets(Human)

PTGS1 Tclin Prostaglandin G/H synthase 1 (3 Activities)

Discover Target: PTGS1

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

PTGS2 Tclin Prostaglandin G/H synthase 2 (3 Activities)

Discover Target: PTGS2

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

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

Discover Target: ALOX5

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

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

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

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

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

• Molecular Weight: 300.400 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 300.209 Da
• Monoisotopic Mass: 300.209 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 403.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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