MT1 is a chemical probe for BET bromodomains with IC50 of 0.789 nM for BRD4(1).

Physicochemical Properties

Molecular Formula	C54H66CL2N10O9S2
Molecular Weight	1134.19944810867
Exact Mass	1132.383
CAS #	2060573-82-0
PubChem CID	122172644
Appearance	Off-white to light yellow solid powder
LogP	5.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	30
Heavy Atom Count	77
Complexity	1750
Defined Atom Stereocenter Count	2
SMILES	ClC1C=CC(=CC=1)C1C2C(C)=C(C)SC=2N2C(C)=NN=C2[C@H](CC(NCCOCCOCCOCCOCCOCCOCCOCCNC(C[C@H]2C3=NN=C(C)N3C3=C(C(C)=C(C)S3)C(C3C=CC(=CC=3)Cl)=N2)=O)=O)N=1
InChi Key	JNSLBXJNVHYNNW-CXNSMIOJSA-N
InChi Code	InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44-/m0/s1
Chemical Name	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]-N-[2-[2-[2-[2-[2-[2-[2-[2-[[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
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	Through caspase-3 and PARP, MT1 (100 nM, 24 hours) dramatically causes apoptosis in MV4;11 cells [1].
ln Vivo	Compared with JQ1, MT1 (44.2 and 22.1 µmol/kg, daily intraperitoneal injection for 14 days) significantly slowed leukemia progression in mice (Mus musculus) [1]. The terminal t1/2 of MT1 in mice is 2.70 hours [1].
Cell Assay	Western Blot Analysis[1] Cell Types: MV4; 11 cells[1]. Tested Concentrations: 100 nM. Incubation Duration: 24 hrs (hours). Experimental Results: After treatment, significant apoptosis was observed via caspase-3 and PARP cleavage.
Animal Protocol	Animal/Disease Models: Leukemia xenograft model [1]. Doses: 44.2 and 22.1 µmol/kg. Route of Administration: intraperitoneal (ip) injection for 14 days. Experimental Results: Leukemia burden was Dramatically diminished over the course of the study compared to vehicle or JQ1.
References	[1]. Design and characterization of bivalent BET inhibitors. Nat Chem Biol. 2016 Dec;12(12):1089-1096.

Solubility Data

Solubility (In Vitro)

DMSO : ~150 mg/mL (~132.25 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 7.5 mg/mL (6.61 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 75.0 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: 7.5 mg/mL (6.61 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 75.0 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: ≥ 7.5 mg/mL (6.61 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 75.0 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	0.8817 mL	4.4084 mL	8.8168 mL
	5 mM	0.1763 mL	0.8817 mL	1.7634 mL
	10 mM	0.0882 mL	0.4408 mL	0.8817 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.