PROTAC BET Degrader-10 is an effective BET BRD4 degrader, which is connected by Cereblon ligand and BRD4 ligand. The DC50 is 49 nM. For more details, check and find patent WO2017007612A1, example 37.

Physicochemical Properties

Molecular Formula	C39H38CLN8O6S
Molecular Weight	782.287025928497
Exact Mass	782.24
CAS #	1957234-97-7
PubChem CID	124190914
Appearance	Off-white to light yellow solid powder
LogP	3.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	12
Heavy Atom Count	55
Complexity	1540
Defined Atom Stereocenter Count	1
SMILES	ClC1C=CC(=CC=1)C1C2C(C)=C(C)SC=2N2C(C)=NN=C2[C](CC(NCCCCCC(NCC2=CC=CC3C(N(C(C=32)=O)C2C(NC(CC2)=O)=O)=O)=O)=O)N=1 |^1:21|
InChi Key	KVKRYCAWRGWYNN-MBMZGMDYSA-N
InChi Code	InChI=1S/C39H39ClN8O6S/c1-20-21(2)55-39-32(20)34(23-11-13-25(40)14-12-23)43-27(35-46-45-22(3)47(35)39)18-31(51)41-17-6-4-5-10-29(49)42-19-24-8-7-9-26-33(24)38(54)48(37(26)53)28-15-16-30(50)44-36(28)52/h7-9,11-14,27-28H,4-6,10,15-19H2,1-3H3,(H,41,51)(H,42,49)(H,44,50,52)/t27-,28?/m0/s1
Chemical Name	6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]hexanamide
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]. Methods to induce targeted protein degradation through bifunctional molecules. WO2017007612A1.

Solubility Data

Solubility (In Vitro)

DMSO : 100 mg/mL (127.67 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 5 mg/mL (6.38 mM) (saturation unknown) in 10% DMSO + 40% PEG300 +5% Tween-80 + 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 50.0 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	1.2783 mL	6.3915 mL	12.7830 mL
	5 mM	0.2557 mL	1.2783 mL	2.5566 mL
	10 mM	0.1278 mL	0.6391 mL	1.2783 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.