C75 - Moligand™,≥99% , CAS No.218137-86-1

CAS: 218137-86-1 Cat. No.: C646929 Fórmula: C₁₄H₂₂O₄ Peso molecular: 254.32

GRAU & PUREZA Moligand™, ≥99%

Synonyms

4-methylidene-2-octyl-5-oxotetrahydrofuran-3-carboxylic acid|4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid|FAS inhibitor C75|C-75|4-Methylene-2-octyl-5-oxo-tetrahydro-furan-3-carboxylic acid|4-Methylene-2-octyl-5-oxotetrahydrofuran-3-carboxylic acid|C75;C 75;FAS inhibitor C75|tetrahydro-4-methylene-2-octyl-5-oxo-3-furancarboxylic acid|3-Furancarboxylic acid, tetrahydro-4-methylene-2-octyl-5-oxo-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

C75 is a synthetic fatty-acid synthase (FASN) inhibitor; inhibits prostate cancer cells PC3 with an IC50 of 35 μM[1][2][3]. C75 is a potent CPT1A activator.

Especificações

Sinónimos

4-methylidene-2-octyl-5-oxotetrahydrofuran-3-carboxylic acid | 4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid | FAS inhibitor C75 | C-75 | 4-Methylene-2-octyl-5-oxo-tetrahydro-furan-3-carboxylic acid | 4-Methylene-2-octyl-5-oxotetrahydrofuran-3-carboxylic acid | C75;C 75;FAS inhibitor C75 | tetrahydro-4-methylene-2-octyl-5-oxo-3-fur Show more

Especificações e pureza

Moligand™,≥99%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Pureza

≥99%

Nomes e identificadores

Sorrisos canónicos

CCCCCCCCC1C(C(=C)C(=O)O1)C(=O)O

IUPAC Name

4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid

InChIKey

VCWLZDVWHQVAJU-UHFFFAOYSA-N

INCHI

1S/C14H22O4/c1-3-4-5-6-7-8-9-11-12(13(15)16)10(2)14(17)18-11/h11-12H,2-9H2,1H3,(H,15,16)

SMILES isoméricas

CCCCCCCCC1C(C(=C)C(=O)O1)C(=O)O

WGK Alemanha

3

Peso molecular

254.32

Reaxy-Rn

9925444

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9925444&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Lactones
      • Subclass Gamma butyrolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Lactones
• Subclass: Gamma butyrolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma butyrolactones
• Alternative Parents: Dicarboxylic acids and derivatives Tetrahydrofurans Enoate esters Oxacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Gamma butyrolactone - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tetrahydrofuran - Carboxylic acid ester - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen 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

Alvos associados (humanos)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

FASN Tchem Fatty acid synthase (3390 Activities)

Discover Target: FASN

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

Huh-7 (12904 Activities)

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

MCF7 (126967 Activities)

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

OVCAR-3 (48710 Activities)

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

PC-3 (62116 Activities)

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

SK-BR-3 (5175 Activities)

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

MIA PaCa-2 (5949 Activities)

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

HCT-116 (91556 Activities)

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

HepG2 (196354 Activities)

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

MDA-MB-231 (73002 Activities)

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

POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

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

Alvos associados (não humanos)

Staphylococcus aureus (210822 Activities)

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

Moraxella catarrhalis (3334 Activities)

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

Haemophilus influenzae (8812 Activities)

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Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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

dengue virus type 2 (2400 Activities)

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO : ≥ 83.3 mg/mL (327.54 mM) H2O : <0.1 mg/mL (ultrasonic) (insoluble)
• Peso molecular: 254.320 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 254.152 Da
• Monoisotopic Mass: 254.152 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 322.000
• 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