MDK 24720 (CTLA-4 inhibitor) - ≥96% , CAS No.635324-72-0

CAS: 635324-72-0 Cat. No.: M412249 Peso molecular: 427.35

GRADE & PURITY ≥96%

Synonyms

2-(4-Fluorophenyl)-6-methyl-4-(3-(trifluoromethyl)phenyl)-1,2-dihydrodipyrazolo[3,4-b:3',4'-d]pyridin-3(6H)-one | B7/CD28 interaction inhibitor 1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

MDK 24720 (CTLA-4 inhibitor) MDK 24720 (CTLA-4 inhibitor, compound 6b) is an inhibitor of Cytotoxic T-Lymphocyte-Associated protein 4 (CTLA-4, CD152) with IC50 of 50 nM for B7.1–CD28 inhibition.

Targets

CD152 ; B7.1–CD28 (Cell-free assay) ; 50 nM

Specifications

Sinónimos

2-(4-Fluorophenyl)-6-methyl-4-(3-(trifluoromethyl)phenyl)-1, 2-dihydrodipyrazolo[3, 4-b:3', 4'-d]pyridin-3(6H)-one | B7/CD28 interaction inhibitor 1

Especificaciones y pureza

≥96%

Mecanismos bioquímicos y fisiológicos

MDK 24720 (CTLA-4 inhibitor, compound 6b) is an inhibitor of Cytotoxic T-Lymphocyte-Associated protein 4 (CTLA-4, CD152) with IC50 of 50 nM for B7.1–CD28 inhibition.

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.

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: CN1C2=NC(=C3C(=C2C=N1)NN(C3=O)C4=CC=C(C=C4)F)C5=CC(=CC=C5)C(F)(F)F
• IUPAC Name: 4-(4-fluorophenyl)-10-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
• InChIKey: WQKVVTLTCHDAST-UHFFFAOYSA-N
• INCHI: 1S/C21H13F4N5O/c1-29-19-15(10-26-29)18-16(20(31)30(28-18)14-7-5-13(22)6-8-14)17(27-19)11-3-2-4-12(9-11)21(23,24)25/h2-10,28H,1H3
• Isómeros SMILES: CN1C2=NC(=C3C(=C2C=N1)NN(C3=O)C4=CC=C(C=C4)F)C5=CC(=CC=C5)C(F)(F)F
• Peso molecular: 427.35
• Reaxy-Rn: 9591289
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9591289&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Phenylpyrazoles Trifluoromethylbenzenes Pyrazolopyridines Fluorobenzenes Aryl fluorides Pyrazolones Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Alkyl fluorides Organooxygen compounds Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyridine - Phenylpyrazole - Trifluoromethylbenzene - Pyrazolopyridine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Pyrazolinone - Heteroaromatic compound - Vinylogous amide - Azole - Pyrazole - Lactam - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 85 mg/mL (198.9 mM)
• Peso molecular: 427.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 427.106 Da
• Monoisotopic Mass: 427.106 Da
• Topological Polar Surface Area: 63.100 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 685.000
• 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