PFK158 - 10mM in DMSO , CAS No.1462249-75-7

CAS: 1462249-75-7 Cat. No.: P421690 분자식: C₁₈H₁₁F₃N₂O 분자량: 328.29 PubChem CID: 71730058

GRADE & PURITY 10mM in DMSO

Synonyms

2HOK1JQ203 | HY-12203 | N17011 | (E)-1-(pyridin-4-yl)-3-(7-(trifluoromethyl)quinolin-2-yl)prop-2-en-1-one | AC-35725 | s8807 | 2-Propen-1-one, 1-(4-pyridinyl)-3-(7-(trifluoromethyl)-2-quinolinyl)-, (2E)- | SCHEMBL15287558 | UNII-2HOK1JQ203 | (E)-1-pyridin

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

Information

PFK158 PFK158 is a potent and selective inhibitor of PFKFB3 . It has improved PK properties and causes ~80% growth inhibition in several mouse models of human-derived tumors.

Targets

PFKFB3

In vitro

PFK158 results in reduced glucose uptake, ATP production, lactate release as well as induction of apoptosis in gynecologic cancer cells. PFK158 treatment sensitizes chemoresistant cells and induces cell death.

Specifications

동의어

2HOK1JQ203 | HY-12203 | N17011 | (E)-1-(pyridin-4-yl)-3-(7-(trifluoromethyl)quinolin-2-yl)prop-2-en-1-one | AC-35725 | s8807 | 2-Propen-1-one, 1-(4-pyridinyl)-3-(7-(trifluoromethyl)-2-quinolinyl)-, (2E)- | SCHEMBL15287558 | UNII-2HOK1JQ203 | (E)-1-pyridin

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

PFK158 is a potent and selective inhibitor of PFKFB3. It has improved PK properties and causes ~80% growth inhibition in several mouse models of human-derived tumors.

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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제품 특성

• ALogP: 4.108
• 회전 가능한 결합: 4

이름과 식별자

• Pubchem Sid: 528766630
• 정식 스마일: C1=CC(=CC2=C1C=CC(=N2)C=CC(=O)C3=CC=NC=C3)C(F)(F)F
• IUPAC Name: (E)-1-pyridin-4-yl-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one
• InChIKey: IAJOMYABKVAZCN-AATRIKPKSA-N
• INCHI: 1S/C18H11F3N2O/c19-18(20,21)14-3-1-12-2-4-15(23-16(12)11-14)5-6-17(24)13-7-9-22-10-8-13/h1-11H/b6-5+
• 이성체 SMILES: C1=CC(=CC2=C1C=CC(=N2)/C=C/C(=O)C3=CC=NC=C3)C(F)(F)F
• PubChem CID: 71730058
• 분자량: 328.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Aryl ketones Pyridines and derivatives Benzenoids Heteroaromatic compounds Enones Acryloyl compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Aryl ketone - Pyridine - Benzenoid - Acryloyl-group - Enone - Heteroaromatic compound - Alpha,beta-unsaturated ketone - Ketone - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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)

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

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Enterobacter cloacae (7976 Activities)

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Staphylococcus aureus (210822 Activities)

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Staphylococcus epidermidis (22802 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Enterococcus faecalis (29875 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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작용 메커니즘

화학 및 물리적 특성

• DMSO(mg/mL) 최대 용해도: 14
• DMSO(mM) 최대 용해도: 42.6452222120686
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 328.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 328.082 Da
• Monoisotopic Mass: 328.082 Da
• Topological Polar Surface Area: 42.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 471.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1