BAY 8002 - Moligand™, 10mM in DMSO , Inhibitor of Monocarboxylate transporter 1;Inhibitor of Monocarboxylate transporter 2, CAS No.724440-27-1, Inhibitor of Monocarboxylate transporter 1;Inhibitor of Monocarboxylate transporter 2

CAS: 724440-27-1 Cat. No.: B425670 Fórmula: C₂₀H₁₄ClNO₅S Peso molecular: 415.85

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

2-[[2-Chloro-5-(phenylsulfonyl)benzoyl]amino]benzoic acid

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

2-[[2-Chloro-5-(phenylsulfonyl)benzoyl]amino]benzoic acid

Especificações e pureza

Moligand™, 10mM in DMSO

Mecanismos bioquímicos e fisiológicos

Potent dual MCT1/2 inhibitor (IC50values are 3, 8, and 12 nM at rat (C6), human (DLD-1) and mouse (4T1) MCT1 respectively; IC50values of human MCT1, MCT2, and MCT4 isoforms recombinantly expressed inX. laevisoocytes are 1, 5 and >500 nM, respectively); su

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

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

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Inhibitor of Monocarboxylate transporter 1;Inhibitor of Monocarboxylate transporter 2

Nomes e identificadores

• Pubchem Sid: 528763379
• Sorrisos canónicos: C1=CC=C(C=C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)NC3=CC=CC=C3C(=O)O
• IUPAC Name: 2-[[5-(benzenesulfonyl)-2-chlorobenzoyl]amino]benzoic acid
• InChIKey: CLAUJSRBKSRTGQ-UHFFFAOYSA-N
• INCHI: 1S/C20H14ClNO5S/c21-17-11-10-14(28(26,27)13-6-2-1-3-7-13)12-16(17)19(23)22-18-9-5-4-8-15(18)20(24)25/h1-12H,(H,22,23)(H,24,25)
• SMILES isoméricas: C1=CC=C(C=C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)NC3=CC=CC=C3C(=O)O
• Termos de entrada MeSH: 2-(((2-chloro-5-(phenylsulfonyl)phenyl)-carbonyl)amino)benzoic acid;BAY-8002
• Peso molecular: 415.85
• Reaxy-Rn: 34791084
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34791084&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: 2-halobenzoic acids and derivatives Benzamides Benzenesulfonyl compounds Benzoic acids Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous halides Vinylogous amides Sulfones Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoic acid - Benzoyl - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Vinylogous amide - Vinylogous halide - Sulfone - Sulfonyl - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organochloride - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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)

SLC16A7 Tchem Monocarboxylate transporter 2 (0 Activities)

Discover Target: SLC16A7

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

SLC16A1 Tchem Monocarboxylate transporter 1 (0 Activities)

Discover Target: SLC16A1

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

Propriedades químicas e físicas

• Peso molecular: 415.800 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 415.028 Da
• Monoisotopic Mass: 415.028 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 671.000
• 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

Referências

1. Tao Huang, Chunsu Liang, Xiaomei Ling.  (2025)  Study on Dissociated States of Monocarboxylic Acids and Their Interactions With MCT1 by Capillary Electrophoresis With Interface-Induced Current Detector.  ELECTROPHORESIS,  46  (21): (1576-1587).  [PMID:41104594] [10.1002/elps.70028]