AZ PFKFB3 26 - ≥98%(HPLC) , CAS No.1704740-52-2

CAS: 1704740-52-2 Cat. No.: A288801 분자식: C₂₄H₂₆N₄O₂ 분자량: 402.49

GRADE & PURITY ≥98%(HPLC)

Synonyms

(2S)-N-[4-[[3-Cyano-1-(2-methylpropyl)-1H-indol-5-yl]oxy]phenyl]-2-pyrrolidinecarboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

(2S)-N-[4-[[3-Cyano-1-(2-methylpropyl)-1H-indol-5-yl]oxy]phenyl]-2-pyrrolidinecarboxamide

사양 및 순도

≥98%(HPLC)

생화학 및 생리적 메커니즘

Potent and selective PFKFB3 inhibitor (IC50= 0.023 μM). Selective for PFKFB3 over PFKFB2 and PFKFB1 isoforms (IC50values are 0.382 μM and 2.06 μM, respectively). Reduces levels of fructose-1,6-bisphosphate in A549 cells (IC50= 0.343 μM). Exhibits no sign

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥98%(HPLC)

이름과 식별자

• 정식 스마일: CC(C)CN1C=C(C2=C1C=CC(=C2)OC3=CC=C(C=C3)NC(=O)C4CCCN4)C#N
• IUPAC Name: (2S)-N-[4-[3-cyano-1-(2-methylpropyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
• InChIKey: OOGHGWKBJXQNEJ-QFIPXVFZSA-N
• INCHI: 1S/C24H26N4O2/c1-16(2)14-28-15-17(13-25)21-12-20(9-10-23(21)28)30-19-7-5-18(6-8-19)27-24(29)22-4-3-11-26-22/h5-10,12,15-16,22,26H,3-4,11,14H2,1-2H3,(H,27,29)/t22-/m0/s1
• 이성체 SMILES: CC(C)CN1C=C(C2=C1C=CC(=C2)OC3=CC=C(C=C3)NC(=O)[C@@H]4CCCN4)C#N
• 분자량: 402.49
• Reaxy-Rn: 38558733
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38558733&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 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
• 분류: 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 Pyrrolidinecarboxamides Phenoxy compounds Phenol ethers N-arylamides Substituted pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Dialkylamines Nitriles Carbonyl compounds Organic oxides Organopnictogen 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 - Substituted pyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrolidine - Pyrrole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Ether - Carbonitrile - Nitrile - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
• 설명: 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

관련 대상(인간)

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)

A549 (127892 Activities)

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

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

관련 대상(비인간)

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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

Plasma (328 Activities)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 40.25, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 40.25, Max Conc. mM: 100
• 분자량: 402.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 402.206 Da
• Monoisotopic Mass: 402.206 Da
• Topological Polar Surface Area: 79.100 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 636.000
• 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

자주 묻는 질문

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.