B-Raf inhibitor 1

Alias: B-Raf Inhibitor 1; B-Raf-Inhibitor 1; B-Raf-Inhibitor-1

Cat No.:V3442 Purity: ≥98%

COA Product Data Instructions for use SDS

B-Raf inhibitor 1 is a novel, potent and selectiveRafkinase inhibitor withKis of 1 nM, 1 nM, and 0.3 nM for B-RafWT, B-RafV600E, and C-Raf, respectively.

B-Raf inhibitor 1 Chemical Structure CAS No.: 1093100-40-3
Product category: Raf

This product is for research use only, not for human use. We do not sell to patients.

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Other Forms of B-Raf inhibitor 1:

B-Raf inhibitor 1 dihydrochloride

Official Supplier of:

Top Publications Citing lnvivochem Products

Nature 2021, 597(7874):119-125.

Cell 2020,183:1202-1218.e25.

Science Adv 2022: 8, eabm9427.

Nature 597, 119–125 (2021)

Cell Stem Cell 2020,26(6):845-861.e12.

Science Trans Med 2023,15(701):eadd7872.

STTT 2023,8(1):91.

Cell Reports 2023,42(4):112313

Science Trans Med 2023, 15: eadd7872.

Cancer Cell 2021,39(4):529-547.e7.

Cancer Discov 2022,12(4):1106-1127.

Immunity 2023,56(3):620-634.e11.

J Am Chem Soc 2022,144:21831-21836.

Cell 2020,183:1202-1218.e25.

Science Adv 2022:8,eabm9427.

Nature 2021,597(7874):119-125.

Cell 2020,183:1202-1218.e25.

PNAS Nexus 2022,1(3):pgac063.

ACS Nano 2023,17(10):9110-9125.

Biomaterial 2023 Sep16:302:122333.

Purity & Quality Control Documentation

Current batch：

Purity: ≥98%

COA

MSDS

Instructions

Product Description
Bioactivity & Protocols
Physicochemical Properties
Solubility Data
Calculators
Clinical Trial Information

Product Description

B-Raf inhibitor 1 is a novel, potent and selective Raf kinase inhibitor, with Kis of 1 nM, 1 nM, and 0.3 nM for B-RafWT, B-RafV600E, and C-Raf, respectively. One of the growth signal transduction protein kinases in the Raf kinase family is B-Raf. This protein controls the MAP kinase/ERKs signaling pathway, which controls cell proliferation, differentiation, and secretion.

Biological Activity I Assay Protocols (From Reference)

Targets	B-Raf (Ki = 1 nM); B-RafV600E (Ki = 1 nM); c-Raf (Ki = 0.3 nM)
ln Vitro	Raf inhibitor 1 (Compound 13) inhibits the proliferation of A375 and HCT-116 with IC50 values of 0.31 and 0.72 M, respectively. The ATP pocket on B-Raf is partially filled by Phe595 and Gly596 from the DFG motif when Raf inhibitor 1 (Compound 13) binds to it and stabilizes it in a DFG-out, inactive conformation. Additionally, Raf inhibitor 1 (Compound 13) inhibits wild type B-Raf cell lines at low micromolar concentrations, which may be the result of pan-Raf inhibition, including Raf dimers, or alternatively off-target kinase activities[1].
References	[1]. Conformation-specific effects of Raf kinase inhibitors. J Med Chem. 2012 Sep 13;55(17):7332-41.

These protocols are for reference only. InvivoChem does not independently validate these methods.

Physicochemical Properties

Molecular Formula	C26H19CLN8
Molecular Weight	478.9357
Exact Mass	478.14
Elemental Analysis	C, 65.20; H, 4.00; Cl, 7.40; N, 23.40
CAS #	1093100-40-3
Related CAS #	Raf inhibitor 1 dihydrochloride;1191385-19-9
Appearance	Solid powder
SMILES	CC1=C(C2=C(C=C1)C(=NC=C2)NC3=CC=C(C=C3)Cl)NC4=C(C=CC=N4)C5=C6C(=NC=N5)N=CN6
InChi Key	KKVYYGGCHJGEFJ-UHFFFAOYSA-N
InChi Code	InChI=1S/C26H19ClN8/c1-15-4-9-19-18(10-12-29-24(19)34-17-7-5-16(27)6-8-17)21(15)35-25-20(3-2-11-28-25)22-23-26(32-13-30-22)33-14-31-23/h2-14H,1H3,(H,28,35)(H,29,34)(H,30,31,32,33)
Chemical Name	1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine
Synonyms	B-Raf Inhibitor 1; B-Raf-Inhibitor 1; B-Raf-Inhibitor-1
HS Tariff Code	2934.99.9001
Storage	Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Solubility Data

Solubility (In Vitro)	DMSO: 50~96 mg/mL (104.4~200.4 mM)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.0879 mL	10.4397 mL	20.8794 mL
	5 mM	0.4176 mL	2.0879 mL	4.1759 mL
	10 mM	0.2088 mL	1.0440 mL	2.0879 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.

Calculator

Mass

Concentration

Volume

Molecular Weight*

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Molarity Calculator allows you to calculate the mass, volume, and/or concentration required for a solution, as detailed below:

Calculate the Mass of a compound required to prepare a solution of known volume and concentration
Calculate the Volume of solution required to dissolve a compound of known mass to a desired concentration
Calculate the Concentration of a solution resulting from a known mass of compound in a specific volume

See Example

An example of molarity calculation using the molarity calculator is shown below:
What is the mass of compound required to make a 10 mM stock solution in 5 ml of DMSO given that the molecular weight of the compound is 350.26 g/mol?

Enter 350.26 in the Molecular Weight (MW) box
Enter 10 in the Concentration box and choose the correct unit (mM)
Enter 5 in the Volume box and choose the correct unit (mL)
Click the “Calculate” button
The answer of 17.513 mg appears in the Mass box. In a similar way, you may calculate the volume and concentration.

Concentration (Start)

Volume (Start)

Concentration (End)

Volume (End)

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Dilution Calculator allows you to calculate how to dilute a stock solution of known concentrations. For example, you may Enter C1, C2 & V2 to calculate V1, as detailed below:

What volume of a given 10 mM stock solution is required to make 25 ml of a 25 μM solution?
Using the equation C1V1 = C2V2, where C1=10 mM, C2=25 μM, V2=25 ml and V1 is the unknown:

Enter 10 into the Concentration (Start) box and choose the correct unit (mM)
Enter 25 into the Concentration (End) box and select the correct unit (mM)
Enter 25 into the Volume (End) box and choose the correct unit (mL)
Click the “Calculate” button
The answer of 62.5 μL (0.1 ml) appears in the Volume (Start) box

Molecular formula

Total molecular weight

g/mol

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Molecular Weight Calculator allows you to calculate the molar mass and elemental composition of a compound, as detailed below:

Note: Chemical formula is case sensitive: C12H18N3O4 c12h18n3o4
Instructions to calculate molar mass (molecular weight) of a chemical compound:

To calculate molar mass of a chemical compound, please enter the chemical/molecular formula and click the “Calculate’ button.

Definitions of molecular mass, molecular weight, molar mass and molar weight:

Molecular mass (or molecular weight) is the mass of one molecule of a substance and is expressed in the unified atomic mass units (u). (1 u is equal to 1/12 the mass of one atom of carbon-12)
Molar mass (molar weight) is the mass of one mole of a substance and is expressed in g/mol.

Volume (to add to vial)

Mass (in vial)

Desired Reconstitution Concentration

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Reconstitution Calculator allows you to calculate the volume of solvent required to reconstitute your vial.

Enter the mass of the reagent and the desired reconstitution concentration as well as the correct units
Click the “Calculate” button
The answer appears in the Volume (to add to vial) box

In vivo Formulation Calculator (Clear solution)

Step 1: Enter information below (Recommended: An additional animal to make allowance for loss during the experiment)

Dosage mg/kg

Average weight of animals g

Dosing volume per animal μL

Number of animals

Step 2: Enter in vivo formulation (This is only a calculator, not the exact formulation for a specific product. Please contact us first if there is no in vivo formulation in the solubility section.)

% DMSO

% Tween 80

% ddH₂O

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Calculation results

Working concentration： mg/mL；

Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.

Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH₂O，mix and clarify.

Note： (1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.

Clinical Trial Information

NCT Number	Recruitment	interventions	Conditions	Sponsor/Collaborators	Start Date	Phases
NCT02967692	Active Recruiting	Biological: Spartalizumab Other: Placebo	Melanoma	Novartis Pharmaceuticals	February 17, 2017	Phase 3
NCT03026517	Active Recruiting	Drug: Dabrafenib Drug: Trametinib	Melanoma	Memorial Sloan Kettering Cancer Center	January 2017	Phase 1
NCT03410875	Active Recruiting	Drug: Vemurafenib Drug: Obinutuzumab	Leukemia Hairy Cell Leukemia	Memorial Sloan Kettering Cancer Center	February 9, 2018	Phase 2
NCT04655157	Active Recruiting	Drug: encorafenib Drug: nivolumab	Melanoma	Jason J. Luke, MD	May 28, 2021	Phase 1 Phase 2
NCT03101254	Active Recruiting	Drug: LY3022855 Drug: Vemurafenib	Melanoma	Dana-Farber Cancer Institute	June 6, 2017	Phase 1 Phase 2