GS-626510 is a novel, oral and potent BET family bromodomains inhibitor with anticancer activity. It inhibits BET with Kd values of 0.59-3.2 nM for BRD2/3/4, and inhibits BD1 and BD2 with IC50 values of 83 nM and 78 nM.

Physicochemical Properties

Molecular Formula	C25H22N4O
Molecular Weight	394.468385219574
Exact Mass	394.179
CAS #	1637770-13-8
PubChem CID	86301666
Appearance	White to off-white solid powder
LogP	5.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	30
Complexity	626
Defined Atom Stereocenter Count	0
SMILES	O1C(C)=C(C(C)=N1)C1C=C(C2=C(C)C=CC3C2=CC=CN=3)C2=C(C=1)NC(C1CC1)=N2
InChi Key	KHQQNXFBTALTQF-UHFFFAOYSA-N
InChi Code	InChI=1S/C25H22N4O/c1-13-6-9-20-18(5-4-10-26-20)22(13)19-11-17(23-14(2)29-30-15(23)3)12-21-24(19)28-25(27-21)16-7-8-16/h4-6,9-12,16H,7-8H2,1-3H3,(H,27,28)
Chemical Name	4-[2-cyclopropyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
Synonyms	GS626510 GS 626510 GS-626510
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

:Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor. Bioorg Med Chem. 2019 Feb 1;27(3):457-469.

Solubility Data

Solubility (In Vitro)

DMSO : ~25 mg/mL (~63.38 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (6.34 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 (6.34 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in 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 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (6.34 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.5350 mL	12.6752 mL	25.3505 mL
	5 mM	0.5070 mL	2.5350 mL	5.0701 mL
	10 mM	0.2535 mL	1.2675 mL	2.5350 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.