BQU57 - ≥98% , CAS No.1637739-82-2

CAS: 1637739-82-2 Cat. No.: B413791 Formule: C₁₆H₁₃F₃N₄O Poids moléculaire: 334.1 Numéro CE: 860-265-0

QUALITÉ & PURETÉ ≥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

Vue d’ensemble

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 

Spécifications

Synonymes

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]

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Propriétés du produit

ALogP

2.861

hba_count

2

Nombre de HBD

1

Liaison rotative

2

Noms et identifiants

Pubchem Sid

504772418

Pubchem Sid Url

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

Sourires canoniques

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

Isomères SMILES

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

Poids moléculaire

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
    • Classe Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Cibles associées (humaines)

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

Cibles associées (non humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: 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) Solubilité maximale: 66
• DMSO (mM) Solubilité maximale: 197.545645
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 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