DRI-C21045 - Moligand™,≥99% , CAS No.2101765-81-3

CAS: 2101765-81-3 Cat. No.: D649936 Peso molecular: 580.61 PubChem CID: 129275747

GRADE & PURITY Moligand™, ≥99%

Synonyms

8-(4'-(4-(Methoxycarbonyl)benzamido)-[1,1'-biphenyl]-4-carboxamido)naphthalene-1-sulfonic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

DRI-C21045 (compound 10) is a potent and selective inhibitor of the CD40-CD40L costimulatory protein-protein interaction (PPI) with an IC50 of 0.17 μM. DRI-C21045 shows concentration-dependent inhibition of the activation of NF-κB and B cell proliferation all induced by CD40L with IC50s of 17.1 μM and 4.5 μM, respectively.

Specifications

Sinónimos

8-(4'-(4-(Methoxycarbonyl)benzamido)-[1, 1'-biphenyl]-4-carboxamido)naphthalene-1-sulfonic acid

Especificaciones y pureza

Moligand™, ≥99%

Mecanismos bioquímicos y fisiológicos

DRI-C21045 (compound 10) is a potent and selective inhibitor of the CD40-CD40L costimulatory protein-protein interaction (PPI) with an IC 50 of 0.17 µM. DRI-C21045 shows concentration-dependent inhibition of the activation of NF-κB and B cell proliferatio

Condiciones de almacenamiento de almacenamiento

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

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)NC4=CC=CC5=C4C(=CC=C5)S(=O)(=O)O
• IUPAC Name: 8-[[4-[4-[(4-methoxycarbonylbenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid
• InChIKey: BZAWLSZPOBGURT-UHFFFAOYSA-N
• INCHI: 1S/C32H24N2O7S/c1-41-32(37)25-14-12-23(13-15-25)30(35)33-26-18-16-21(17-19-26)20-8-10-24(11-9-20)31(36)34-27-6-2-4-22-5-3-7-28(29(22)27)42(38,39)40/h2-19H,1H3,(H,33,35)(H,34,36)(H,38,39,40)
• Isómeros SMILES: COC(=O)C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)NC4=CC=CC5=C4C(=CC=C5)S(=O)(=O)O
• PubChem CID: 129275747
• Peso molecular: 580.61

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: 1-naphthalene sulfonic acids and derivatives 1-naphthalene sulfonates Biphenyls and derivatives Benzoic acid esters Benzamides 1-sulfo,2-unsubstituted aromatic compounds Benzoyl derivatives Sulfonyls Organosulfonic acids Methyl esters Secondary carboxylic acid amides Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Benzanilide - 1-naphthalene sulfonate - Naphthalene sulfonic acid or derivatives - 1-naphthalene sulfonic acid or derivatives - Naphthalene sulfonate - Biphenyl - Naphthalene - Benzoate ester - 1-sulfo,2-unsubstituted aromatic compound - Benzoic acid or derivatives - Benzamide - Arylsulfonic acid or derivatives - Benzoyl - Methyl ester - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic homopolycyclic compound
• Descripción: 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

Objetivos asociados (humanos)

THP-1 (11052 Activities)

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

ITGB2 Tclin MAC1-CD40L (6 Activities)

Discover Target: ITGB2

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

Objetivos asociados (no humanos)

Salmonella typhimurium (15756 Activities)

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

Mus musculus (284745 Activities)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO : 2 mg/mL (3.44 mM; Need ultrasonic)
• Peso molecular: 580.600 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 580.13 Da
• Monoisotopic Mass: 580.13 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1050.000
• 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