PROTAC BET-binding moiety 1 is a key intermediate in the preparation /synthesis of high-affinity BET inhibitors.

Physicochemical Properties

Molecular Formula	C25H25N7O4
Molecular Weight	487.5105
Exact Mass	487.196
CAS #	2093387-77-8
PubChem CID	131988582
Appearance	Light yellow to yellow solid powder
LogP	4.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Heavy Atom Count	36
Complexity	817
Defined Atom Stereocenter Count	0
SMILES	O(C([H])([H])[H])C1=C(C2C(C([H])([H])[H])=NOC=2C([H])([H])[H])C([H])=C2C(=C1[H])C1=C(N=C(C(=O)O[H])N=C1N([H])C1=C([H])C(C3([H])C([H])([H])C3([H])[H])=NN1C([H])([H])C([H])([H])[H])N2[H]
InChi Key	DSICVZUZCUHARI-UHFFFAOYSA-N
InChi Code	InChI=1S/C25H25N7O4/c1-5-32-19(10-16(30-32)13-6-7-13)27-23-21-14-9-18(35-4)15(20-11(2)31-36-12(20)3)8-17(14)26-22(21)28-24(29-23)25(33)34/h8-10,13H,5-7H2,1-4H3,(H,33,34)(H2,26,27,28,29)
Chemical Name	4-[(5-cyclopropyl-2-ethylpyrazol-3-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-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

ln Vitro	The proteins known as the bromodomain and extra-terminal (BET) family, which includes the testis-specific BRDT members, BRD2, BRD3, and BRD4 are known as epigenetic "readers" and are important in controlling gene transcription. In order to treat cancer and other human disorders, BET proteins are thought to be appealing therapeutic targets[1].
References	[1]. Discovery of a Small-Molecule Degrader of Bromodomain and Extra-Terminal (BET) Proteins with Picomolar Cellular Potencies and Capable of Achieving Tumor Regression. J Med Chem. 2018 Jan 25;61(2):462-481.

Solubility Data

Solubility (In Vitro)

DMSO : ~50 mg/mL (~102.56 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 2.5 mg/mL (5.13 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 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 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	2.0512 mL	10.2562 mL	20.5124 mL
	5 mM	0.4102 mL	2.0512 mL	4.1025 mL
	10 mM	0.2051 mL	1.0256 mL	2.0512 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.