BQU57 - ≥98% , CAS No.1637739-82-2

CAS: 1637739-82-2 Cat. No.: B413791 分子式: C₁₆H₁₃F₃N₄O 分子量: 334.1 EC番号: 860-265-0

グレード＆純度 ≥98%

Synonyms

BQU 57 | EN300-198292 | EX-A2352 | N11426 | NCGC00378431-09 | Z275367190 | 6-amino-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile | BQU57 | BQU-57 | 6-amino-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[2,3-c]

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

BQU57 BQU57, a derivative of RBC8, is a selective GTPase Ral inhibitor relative to the GTPases Ras and RhoA.

Targets

GTPase Ral

In vitro

In both the H2122 and H358 cell lines, BQU57 inhibits both RalA and RalB activation, and thus causes cell growth inhibition.

In vivo

In mice bearing human lung H2122 tumors, BQU57 (50 mg/kg, i.p.) significantly inhibits activation of both RalA and RalB, and causes dose-dependent tumor growth inhibition.

Cell Research(from reference)

Cell lines：Human lung cancer lines, H2122, H358, H460 and Calu6 

Concentrations：~10 μM 

Incubation Time：48 hours 

仕様

同義語

BQU 57 | EN300-198292 | EX-A2352 | N11426 | NCGC00378431-09 | Z275367190 | 6-amino-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile | BQU57 | BQU-57 | 6-amino-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[2,3-c]

仕様と純度

≥98%

生化学的・生理学的メカニズム

BQU57, a derivative of RBC8, is a selective GTPase Ral inhibitor relative to the GTPases Ras and RhoA.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

製品の性質

ALogP

2.861

hba_count

2

HBD数

1

回転可能な結合

2

名前と識別子

パブケム・シド

504772418

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504772418

カノニカル・スマイル

CC1=NN(C2=C1C(C(=C(O2)N)C#N)C3=CC=C(C=C3)C(F)(F)F)C

IUPAC Name

6-amino-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[2,3-c]pyrazole-5-carbonitrile

InChIKey

IJCMHHSFXFMZAI-UHFFFAOYSA-N

INCHI

1S/C16H13F3N4O/c1-8-12-13(9-3-5-10(6-4-9)16(17,18)19)11(7-20)14(21)24-15(12)23(2)22-8/h3-6,13H,21H2,1-2H3

異性体SMILES

CC1=NN(C2=C1C(C(=C(O2)N)C#N)C3=CC=C(C=C3)C(F)(F)F)C

分子量

334.1

Reaxy-Rn

27798348

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27798348&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Pyrazoles Heteroaromatic compounds Ketene acetals Oxacyclic compounds Nitriles Azacyclic compounds Organofluorides Hydrocarbon derivatives Amines Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Azole - Pyrazole - Heteroaromatic compound - Ketene acetal or derivatives - Carbonitrile - Oxacycle - Azacycle - Organoheterocyclic compound - Nitrile - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Cyanide - Alkyl fluoride - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

関連ターゲット（人間）

RALB Tbio Ras-related protein Ral-B (2 Activities)

Discover Target: RALB

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

RALA Tbio Ras-related protein Ral-A (2 Activities)

Discover Target: RALA

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

関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 66 mg/mL warmed with 50ºC Water: bath (197.54 mM); Ethanol: 20 mg/mL warmed with 50ºC Water: bath (59.86 mM); Water: Insoluble
• DMSO（mg / mL） 最大溶解度: 66
• DMSO（mM） 最大溶解度: 197.545645
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 334.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 334.104 Da
• Monoisotopic Mass: 334.104 Da
• Topological Polar Surface Area: 76.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 574.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1