AZ PFKFB3 67 - ≥98%(HPLC) , CAS No.1704741-11-6

CAS: 1704741-11-6 Cat. No.: A287807 Fórmula: C₂₆H₂₅N₅O₃ Peso molecular: 455.51

GRADE & PURITY ≥98%(HPLC)

Synonyms

(2S)-N-[4-[[3-Cyano-1-[(3,5-dimethyl-4-isoxazolyl)methyl]-1H-indol-5-yl]oxy]phenyl]-2-pyrrolidinecarboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

(2S)-N-[4-[[3-Cyano-1-[(3,5-dimethyl-4-isoxazolyl)methyl]-1H-indol-5-yl]oxy]phenyl]-2-pyrrolidinecarboxamide

Especificações e pureza

≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

Potent and selective PFKFB3 inhibitor (IC50values are 11, 159 and 1130 nM for PFKFB3, PFKFB2 and PFKFB1 respectively).

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

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

Tipo de ação

INHIBITOR

Pureza

≥98%(HPLC)

Nomes e identificadores

• Sorrisos canónicos: CC1=C(C(=NO1)C)CN2C=C(C3=C2C=CC(=C3)OC4=CC=C(C=C4)NC(=O)C5CCCN5)C#N
• IUPAC Name: (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
• InChIKey: NDIKFKQBWGMLCA-DEOSSOPVSA-N
• INCHI: 1S/C26H25N5O3/c1-16-23(17(2)34-30-16)15-31-14-18(13-27)22-12-21(9-10-25(22)31)33-20-7-5-19(6-8-20)29-26(32)24-4-3-11-28-24/h5-10,12,14,24,28H,3-4,11,15H2,1-2H3,(H,29,32)/t24-/m0/s1
• SMILES isoméricas: CC1=C(C(=NO1)C)CN2C=C(C3=C2C=CC(=C3)OC4=CC=C(C=C4)NC(=O)[C@@H]5CCCN5)C#N
• Peso molecular: 455.51
• Reaxy-Rn: 38558701
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38558701&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Proline and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: Alpha amino acid amides Diarylethers N-alkylindoles Anilides Indoles Phenoxy compounds Phenol ethers Pyrrolidinecarboxamides N-arylamides Substituted pyrroles Isoxazoles Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Dialkylamines Nitriles Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Proline or derivatives - Alpha-amino acid amide - Diaryl ether - N-alkylindole - Indole - Indole or derivatives - Anilide - Phenoxy compound - Phenol ether - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - N-arylamide - Benzenoid - Monocyclic benzene moiety - Substituted pyrrole - Heteroaromatic compound - Pyrrolidine - Azole - Isoxazole - Pyrrole - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Oxacycle - Azacycle - Secondary amine - Secondary aliphatic amine - Ether - Carbonitrile - Nitrile - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Cyanide - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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)

PFKFB3 Tchem 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (1 Activities)

Discover Target: PFKFB3

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

PFKFB3 Tchem 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (1469 Activities)

Discover Target: PFKFB3

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

PFKFB1 Tbio 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (38 Activities)

Discover Target: PFKFB1

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 45.55, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 45.55, Max Conc. mM: 100
• Peso molecular: 455.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 455.196 Da
• Monoisotopic Mass: 455.196 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 763.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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