CD80-IN-3 - Moligand™,≥98% , CAS No.486449-65-4

CAS: 486449-65-4 Cat. No.: C651374 Peso molecular: 323.28 PubChem CID: 644103

GRADE & PURITY Moligand™, ≥98%

Synonyms

LBEWFVRAHKOLOU-UHFFFAOYSA-N | CD80-IN-3 | benzoic acid, 4-(6-fluoro-3,5-dihydro-3-oxo-2H-pyrazolo[4,3-c]quinolin-2-yl)- | 4-(6-Fluoro-3-oxo-3,5-dihydro-2H-pyrazolo[4,3-c]quinolin-2-yl)benzoic acid | Benzoic acid, 4-(6-fluoro-3,5-dihydro-3-oxo-2H-pyrazolo[

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

CD80-IN-3, a potent CD80 inhibitor, inhibits CD80/CD28 interaction with an EC50 of 630 nM and a Kd of 125 nM.

Specifications

Sinónimos

LBEWFVRAHKOLOU-UHFFFAOYSA-N | CD80-IN-3 | benzoic acid, 4-(6-fluoro-3, 5-dihydro-3-oxo-2H-pyrazolo[4, 3-c]quinolin-2-yl)- | 4-(6-Fluoro-3-oxo-3, 5-dihydro-2H-pyrazolo[4, 3-c]quinolin-2-yl)benzoic acid | Benzoic acid, 4-(6-fluoro-3, 5-dihydro-3-oxo-2H-pyrazolo[

Especificaciones y pureza

Moligand™, ≥98%

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™

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C3C(=CN=C2C(=C1)F)C(=O)N(N3)C4=CC=C(C=C4)C(=O)O
• IUPAC Name: 4-(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl)benzoic acid
• InChIKey: NLGJRBLPUVEYKC-UHFFFAOYSA-N
• INCHI: 1S/C17H10FN3O3/c18-13-3-1-2-11-14-12(8-19-15(11)13)16(22)21(20-14)10-6-4-9(5-7-10)17(23)24/h1-8,20H,(H,23,24)
• Isómeros SMILES: C1=CC2=C3C(=CN=C2C(=C1)F)C(=O)N(N3)C4=CC=C(C=C4)C(=O)O
• PubChem CID: 644103
• Peso molecular: 323.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Haloquinolines Benzoic acids Benzoyl derivatives Pyridines and derivatives Pyrazolones Aryl fluorides Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organofluorides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Haloquinoline - Phenylpyrazole - Quinoline - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Pyrazolinone - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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: DMSO : 35.71 mg/mL (110.46 mM; Need ultrasonic)
• Peso molecular: 323.280 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 323.071 Da
• Monoisotopic Mass: 323.071 Da
• Topological Polar Surface Area: 82.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 523.000
• 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