KS 176 - Moligand™, 10mM in DMSO , Inhibitor of ABCG2, CAS No.1253452-78-6, Inhibitor of ABCG2

CAS: 1253452-78-6 Cat. No.: K421060 Formule: C₂₂H₁₉N₃O₅ Poids moléculaire: 405.4

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

N-[4-(2-Hydroxyethyl)phenyl]-2-[(4-nitrobenzoyl)amino]benzamide;N-(4-(2-hydroxyethyl)phenyl)-2-(4-nitrobenzamido)benzamideck

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonymes

N-[4-(2-Hydroxyethyl)phenyl]-2-[(4-nitrobenzoyl)amino]benzamide;N-(4-(2-hydroxyethyl)phenyl)-2-(4-nitrobenzamido)benzamideck

Spécifications et pureté

Moligand™, 10mM in DMSO

Mécanismes biochimiques et physiologiques

Selective inhibitor of the breast cancer resistance protein (BCRP) multidrug transporter (IC50values are 0.59 and 1.39μM in Pheo A and Hoechst 33342 assays respectively). Displays no inhibitory activity against P-gp or MRP1.

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Inhibitor of ABCG2

Noms et identifiants

Pubchem Sid

528765066

Sourires canoniques

C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)CCO)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

IUPAC Name

N-[4-(2-hydroxyethyl)phenyl]-2-[(4-nitrobenzoyl)amino]benzamide

InChIKey

LTWQQWSXYYXVGA-UHFFFAOYSA-N

INCHI

1S/C22H19N3O5/c26-14-13-15-5-9-17(10-6-15)23-22(28)19-3-1-2-4-20(19)24-21(27)16-7-11-18(12-8-16)25(29)30/h1-12,26H,13-14H2,(H,23,28)(H,24,27)

Isomères SMILES

C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)CCO)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

Poids moléculaire

405.4

Reaxy-Rn

23201966

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23201966&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: Nitrobenzenes Benzamides Nitroaromatic compounds Benzoyl derivatives Vinylogous amides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary alcohols Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Vinylogous amide - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Alcohol - Organic oxide - Organic salt - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: 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

Cibles associées (humaines)

ABCG2 Tchem ATP-binding cassette sub-family G member 2 (0 Activities)

Discover Target: ABCG2

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

Cibles associées (non humaines)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 405.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 405.132 Da
• Monoisotopic Mass: 405.132 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 592.000
• 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