BQU57 | CAS#1637739-82-2 | MedKoo Biosciences

BQU57
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WARNING: This product is for research use only, not for human or veterinary use.

MedKoo CAT#: 406646

CAS#: 1637739-82-2

Description: BQU57 is a GTPase Ral inhibitor. The Ras-like GTPases RalA and RalB are important drivers of tumour growth and metastasis. Chemicals that block Ral function would be valuable as research tools and for cancer therapeutics. The binding of the RBC8 derivative BQU57 to RalB was confirmed by isothermal titration calorimetry, surface plasmon resonance and (1)H-(15)N transverse relaxation-optimized spectroscopy (TROSY) NMR spectroscopy. RBC8 and BQU57 show selectivity for Ral relative to the GTPases Ras and RhoA and inhibit tumour xenograft growth to a similar extent to the depletion of Ral using RNA interference. The utility of structure-based discovery for the development of therapeutics for Ral-dependent cancers.

Chemical Structure

BQU57

CAS# 1637739-82-2

Product data Instruction

Theoretical Analysis

MedKoo Cat#: 406646
Name: BQU57
CAS#: 1637739-82-2
Chemical Formula: C16H13F3N4O
Exact Mass: 334.10
Molecular Weight: 334.300
Elemental Analysis: C, 57.49; H, 3.92; F, 17.05; N, 16.76; O, 4.79

Price and Availability

Size	Price	Availability
10mg	USD 110	Ready to ship
25mg	USD 150	Ready to ship
50mg	USD 250	Ready to ship
100mg	USD 450	Ready to ship
200mg	USD 850	Ready to ship
500mg	USD 1450	Ready to ship
1g	USD 2650	Ready to ship
2g	USD 3650	Ready to ship
Bulk inquiry Welcome, Customer: Please do not inquire quote if your intended use is for a patient since our products are for research use and for chemical synthesis use, not for human use . For in-stock products, we listed price in the web page. You may inquire prices for which sizes were not listed. If no price is listed, this means the product is not in stock at the moment, which may be available via custom synthesis. For cost-effective reason, minimum order of 1g is requested (typically very expensive). The lead time is usually 2-4 months. Quote of less than 1g will not be provided. MedKoo may not offer quote for below reasons: (1) current available synthetic method appears to be extremely expensive which is obviously not affordable to most customers; (2) Key raw material to make the product is temporally not available; (3) DEA controlled substances; (4) the product is under patent protection in customer’s country.

Synonym: BQU57; BQU 57; BQU-57.

IUPAC/Chemical Name: 6-amino-1,3-dimethyl-4-(4-(trifluoromethyl)phenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

InChi Key: IJCMHHSFXFMZAI-UHFFFAOYSA-N

InChi Code: 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

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

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO, not in water

Shelf Life: >2 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001

More Info:

Product Data:

Product Data

Certificate of Analysis:

View CoA: current batch, Lot#CRB60630

QC Data:

View QC data: current batch, Lot#CRB60630

Safety Data Sheet (SDS):

View Safety Data Sheet (SDS)

Instruction:

View handling instruction

Biological target:	BQU57 is a GTPase Ral inhibitor with IC50s of 2.0 μM in H2122 and 1.3 μM in H358.
In vitro activity:	Whether BQU57 could improve efficacy of a standard chemotherapeutic agent used to treat TNBC (triple negative breast cancer) was evaluated. MDA-MB-231 cells were treated with 100μM of BQU57 and a range of paclitaxel up to 1000nM. BQU57 had a significant additive effect with submaximal concentrations of paclitaxel (Fig. 6g). Reference: Breast Cancer Res. 2021 Jun 12;23(1):65. https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8196523/
In vivo activity:	The efficacy of BQU57 was tested in vivo by treatment of mice bearing palpable MDA-MB-231 tumors. BQU57 significantly hindered both primary tumor growth (Fig. 6d) and spontaneous lung metastasis as defined by the percent area of lung occupied by metastatic lesions (Fig. 6e). BQU57 was also tested in mice bearing patient-derived xenografts (PDX) derived from a TNBC lung metastasis. Again BQU57 significantly reduced tumor growth (Fig. 6f). Reference: Breast Cancer Res. 2021 Jun 12;23(1):65. https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8196523/

Solubility Data

	Solvent	Max Conc. mg/mL	Max Conc. mM
Solubility
	DMF	30.0	89.74
	DMSO	65.3	195.42
	DMSO:PBS (pH 7.2) (1:2)	0.3	0.99
	Ethanol	12.5	37.39

Preparing Stock Solutions

The following data is based on the product molecular weight 334.30 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Concentration / Solvent Volume / Mass	1 mg	5 mg	10 mg
1 mM	1.15 mL	5.76 mL	11.51 mL
5 mM	0.23 mL	1.15 mL	2.3 mL
10 mM	0.12 mL	0.58 mL	1.15 mL
50 mM	0.02 mL	0.12 mL	0.23 mL

Formulation protocol:	1. Thies KA, Cole MW, Schafer RE, Spehar JM, Richardson DS, Steck SA, Das M, Lian AW, Ray A, Shakya R, Knoblaugh SE, Timmers CD, Ostrowski MC, Chakravarti A, Sizemore GM, Sizemore ST. The small G-protein RalA promotes progression and metastasis of triple-negative breast cancer. Breast Cancer Res. 2021 Jun 12;23(1):65. doi: 10.1186/s13058-021-01438-3. PMID: 34118960; PMCID: PMC8196523.
In vitro protocol:	1. Thies KA, Cole MW, Schafer RE, Spehar JM, Richardson DS, Steck SA, Das M, Lian AW, Ray A, Shakya R, Knoblaugh SE, Timmers CD, Ostrowski MC, Chakravarti A, Sizemore GM, Sizemore ST. The small G-protein RalA promotes progression and metastasis of triple-negative breast cancer. Breast Cancer Res. 2021 Jun 12;23(1):65. doi: 10.1186/s13058-021-01438-3. PMID: 34118960; PMCID: PMC8196523.
In vivo protocol:	1. Thies KA, Cole MW, Schafer RE, Spehar JM, Richardson DS, Steck SA, Das M, Lian AW, Ray A, Shakya R, Knoblaugh SE, Timmers CD, Ostrowski MC, Chakravarti A, Sizemore GM, Sizemore ST. The small G-protein RalA promotes progression and metastasis of triple-negative breast cancer. Breast Cancer Res. 2021 Jun 12;23(1):65. doi: 10.1186/s13058-021-01438-3. PMID: 34118960; PMCID: PMC8196523.

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1: Yan C, Liu D, Li L, Wempe MF, Guin S, Khanna M, Meier J, Hoffman B, Owens C, Wysoczynski CL, Nitz MD, Knabe WE, Ahmed M, Brautigan DL, Paschal BM, Schwartz MA, Jones DN, Ross D, Meroueh SO, Theodorescu D. Discovery and characterization of small molecules that target the GTPase Ral. Nature. 2014 Nov 20;515(7527):443-7. doi: 10.1038/nature13713. Epub 2014 Sep 14. PubMed PMID: 25219851; PubMed Central PMCID: PMC4351747.

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