BQU57 - ≥98% , CAS No.1637739-82-2

CAS: 1637739-82-2 Cat. No.: B413791 Molecular Weight: 334.1 EC Number: 860-265-0

GRADE & PURITY ≥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

Overview

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 

Specifications

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]

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Product Properties

• ALogP: 2.861
• hba_count: 2
• HBD Count: 1
• Rotatable Bond: 2

Names and Identifiers

• Pubchem Sid: 504772418
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772418
• Canonical Smiles: 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
• Isomeric SMILES: CC1=NN(C2=C1C(C(=C(O2)N)C#N)C3=CC=C(C=C3)C(F)(F)F)C
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: 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) Max Solubility: 66
• DMSO(mM) Max Solubility: 197.545645
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 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