PROTAC BRD4 ligand-1 is a potent BET inhibitor, a ligand targeting the BRD4 protein, and can prepare PROTAC GNE-987 .

Physicochemical Properties

Molecular Formula	C23H18F2N4O5S
Molecular Weight	500.474630832672
Exact Mass	500.096
CAS #	2313230-51-0
PubChem CID	142572767
Appearance	Light yellow to yellow solid powder
LogP	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Heavy Atom Count	35
Complexity	1020
Defined Atom Stereocenter Count	0
SMILES	S(C)(CC1C(C(=O)O)=CC2=C(C=1)C1=CN(C)C(C3=C1C(=CN3)CN2C1C(=CC(=CN=1)F)F)=O)(=O)=O
InChi Key	BSYGSSMAXOMCQE-UHFFFAOYSA-N
InChi Code	InChI=1S/C23H18F2N4O5S/c1-28-9-16-15-3-11(10-35(2,33)34)14(23(31)32)5-18(15)29(21-17(25)4-13(24)7-27-21)8-12-6-26-20(19(12)16)22(28)30/h3-7,9,26H,8,10H2,1-2H3,(H,31,32)
Chemical Name	8-(3,5-difluoropyridin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxylic acid
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]. Antibody Conjugation of a Chimeric BET Degrader Enables in vivo Activity. ChemMedChem. 2019 Oct 31.

Solubility Data

Solubility (In Vitro)

DMSO : ~5 mg/mL (~9.99 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 2.5 mg/mL (5.00 mM) in 10% DMSO + 40% PEG300 +5% Tween-80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.9981 mL	9.9906 mL	19.9812 mL
	5 mM	0.3996 mL	1.9981 mL	3.9962 mL
	10 mM	0.1998 mL	0.9991 mL	1.9981 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.