7ACC2 - Moligand™, ≥98% , Inhibitor of Monocarboxylate transporter 2, CAS No.1472624-85-3, Inhibitor of Monocarboxylate transporter 2

CAS: 1472624-85-3 Cat. No.: A413605 Peso molecular: 309.32

GRADE & PURITY Moligand™, ≥98%

Synonyms

7-(benzyl(methyl)amino)-2-oxo-2H-chromene-3-carboxylic acid | 7-[Benzyl(methyl)amino]-2-oxo-2H-chromene-3-carboxylic acid | 7-Aminocarboxycoumarin 2 | 7-ACC2 | 7-[Methyl(phenylmethyl)amino]-2-oxo-2H-1-benzopyran-3-carboxylic acid | 7-(N-Benzyl-N-methylami

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

7ACC2 7ACC2 is a potent inhibitor of mitochondrial pyruvate transport 1 (MCT1) with an IC50 value of 10 nM for lactate uptake in SiHa human cervix carcinoma cells.

Targets

MCT1

Specifications

Sinónimos

7-(benzyl(methyl)amino)-2-oxo-2H-chromene-3-carboxylic acid | 7-[Benzyl(methyl)amino]-2-oxo-2H-chromene-3-carboxylic acid | 7-Aminocarboxycoumarin 2 | 7-ACC2 | 7-[Methyl(phenylmethyl)amino]-2-oxo-2H-1-benzopyran-3-carboxylic acid | 7-(N-Benzyl-N-methylami

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

7ACC2 is a potent inhibitor of mitochondrial pyruvate transport 1 (MCT1) with an IC50 value of 10 nM for lactate uptake in SiHa human cervix carcinoma cells.

Condiciones de almacenamiento de almacenamiento

Protected from light, Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of Monocarboxylate transporter 2

Pureza

≥98%

Propiedades del producto

• ALogP: 3.235
• hba_count: 3
• Enlace rotable: 4

Nombres e identificadores

• Pubchem Sid: 504772288
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772288
• Sonrisas canónicas: CN(CC1=CC=CC=C1)C2=CC3=C(C=C2)C=C(C(=O)O3)C(=O)O
• IUPAC Name: 7-[benzyl(methyl)amino]-2-oxochromene-3-carboxylic acid
• InChIKey: XTKDQPFUOFAMRL-UHFFFAOYSA-N
• INCHI: 1S/C18H15NO4/c1-19(11-12-5-3-2-4-6-12)14-8-7-13-9-15(17(20)21)18(22)23-16(13)10-14/h2-10H,11H2,1H3,(H,20,21)
• Isómeros SMILES: CN(CC1=CC=CC=C1)C2=CC3=C(C=C2)C=C(C(=O)O3)C(=O)O
• Peso molecular: 309.32
• Reaxy-Rn: 24094831
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24094831&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Phenylmethylamines Dialkylarylamines Benzylamines Pyranones and derivatives Aralkylamines Heteroaromatic compounds Lactones Amino acids Oxacyclic compounds Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Benzylamine - Phenylmethylamine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Pyranone - Aralkylamine - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Tertiary amine - Amino acid or derivatives - Amino acid - Lactone - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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

Objetivos asociados (humanos)

SLC16A7 Tchem Monocarboxylate transporter 2 (1 Activities)

Discover Target: SLC16A7

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

SLC16A3 Tchem Monocarboxylate transporter 4 (2 Activities)

Discover Target: SLC16A3

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

SiHa (2051 Activities)

Explore this target

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

Liver microsomes (16955 Activities)

Explore this target

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

Liver (3974 Activities)

Explore this target

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

Objetivos asociados (no humanos)

Mus musculus (284745 Activities)

Explore this target

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

Plasma (328 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 62 mg/mL (200.43 mM); Water: Insoluble; Ethanol: Insoluble
• Sensibilidad: light sensitive
• DMSO (mg/ml) Solubilidad máxima: 62
• DMSO (mM) Solubilidad máxima: 200.439674123885
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 309.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 309.1 Da
• Monoisotopic Mass: 309.1 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 495.000
• 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