BRAF V600E/CRAF-IN-3 (Compound 7) is a BRAF inhibitor. BRAF V600E/CRAF-IN-3 inhibits BRAF WT and BRAF V600E with IC50s of 2.0 and 0.8 μM, respectively. BRAF V600E/CRAF-IN-3 may be utilized in cancer-related research.

Physicochemical Properties

Molecular Formula	C19H15N3OS
Molecular Weight	333.407
Exact Mass	333.09
Elemental Analysis	C, 68.45; H, 4.53; N, 12.60; O, 4.80; S, 9.62
CAS #	832107-31-0
PubChem CID	2977311
Appearance	Off-white to light yellow solid powder
LogP	3.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	24
Complexity	410
Defined Atom Stereocenter Count	0
SMILES	C(C1=CSC=C1)(C1C=CC2C=CC=NC=2C=1O)NC1=CN=CC=C1
InChi Key	KSWFNFIKRRTNCX-UHFFFAOYSA-N
InChi Code	InChI=1S/C19H15N3OS/c23-19-16(6-5-13-3-1-9-21-18(13)19)17(14-7-10-24-12-14)22-15-4-2-8-20-11-15/h1-12,17,22-23H
Chemical Name	7-((pyridin-3-ylamino)(thiophen-3-yl)methyl)quinolin-8-ol
Synonyms	B-Raf IN 15; B-Raf IN-15; B Raf IN 15; Compound 7
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)

Biological Activity

References

[1]. Identification of a novel family of BRAF(V600E) inhibitors. J Med Chem. 2012 Jun 14;55(11):5220-30.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~299.93 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (7.50 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: 2.5 mg/mL (7.50 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.9993 mL	14.9966 mL	29.9931 mL
	5 mM	0.5999 mL	2.9993 mL	5.9986 mL
	10 mM	0.2999 mL	1.4997 mL	2.9993 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.