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BQU57 - 10mM in DMSO, high purity , CAS No.1637739-82-2

    Grade & Purity:
  • 10mM in DMSO
In stock
Item Number
B422016
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B422016-1ml
1ml
Available within 8-12 weeks(?)
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$173.90

Ras Inhibitors

Basic Description

Synonyms BQU57 | 1637739-82-2 | 6-Amino-1,3-dimethyl-4-(4-(trifluoromethyl)phenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | BQU-57 | Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-1,4-dihydro-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]- | 6-amino-1,3-dimethyl-4-[4-(t
Specifications & Purity 10mM in DMSO
Biochemical and Physiological Mechanisms BQU57, a derivative of RBC8, is a selective GTPase Ral inhibitor relative to the GTPases Ras and RhoA.
Storage Temp Store at -80°C
Shipped In
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Product Description

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 

Taxonomic Classification

Taxonomy Tree

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

Product Properties

ALogP 2.861
hba_count 2
HBD Count 1
Rotatable Bond 2

Associated Targets(Human)

RALB Tbio Ras-related protein Ral-B (2 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
RALA Tbio Ras-related protein Ral-A (2 Activities)
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)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
rep Replicase polyprotein 1ab (378 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

IUPAC Name 6-amino-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
INCHI 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
InChIKey IJCMHHSFXFMZAI-UHFFFAOYSA-N
Smiles CC1=NN(C2=C1C(C(=C(O2)N)C#N)C3=CC=C(C=C3)C(F)(F)F)C
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=

Certificates(CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

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

Solution Calculators

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