SGC-iMLLT is a leading chemical probe and a potent and specific inhibitor of MLLT1/3-histone interaction with IC50 of 0.26 μM. SGC-iMLLT has high binding capacity to MLLT1 YEATS domain (YD) and MLLT3 YD (AF9/YEATS3) with Kds of 0.129 and 0.077 μM, respectively.

Physicochemical Properties

Molecular Formula	C22H24N6O
Molecular Weight	388.465563774109
Exact Mass	388.201
CAS #	2255338-25-9
PubChem CID	134820948
Appearance	Light yellow to yellow solid powder
LogP	2.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	29
Complexity	602
Defined Atom Stereocenter Count	1
SMILES	O=C(C1C=CC2=C(C=NN2C)C=1)NC1C=CC2=C(C=1)NC(CN1CCC[C@@H]1C)=N2
InChi Key	QGNDVASWIHEXCL-AWEZNQCLSA-N
InChi Code	InChI=1S/C22H24N6O/c1-14-4-3-9-28(14)13-21-25-18-7-6-17(11-19(18)26-21)24-22(29)15-5-8-20-16(10-15)12-23-27(20)2/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,24,29)(H,25,26)/t14-/m0/s1
Chemical Name	1-methyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide
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 Vivo	SGC-iMLLT showed most of the consumption resistance, with t1/2 of 53 minutes and 48% remaining after 60 minutes. The main consumption mechanism is N methylation [1].
References	[1]. Discovery of an MLLT1/3 YEATS Domain Chemical Probe. Angew Chem Int Ed Engl. 2018 Dec 10;57(50):16302-16307.

Solubility Data

Solubility (In Vitro)

DMSO : ~83.33 mg/mL (~214.51 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (5.35 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 20.8 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: 2.08 mg/mL (5.35 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 20.8 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: ≥ 2.08 mg/mL (5.35 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 20.8 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	2.5742 mL	12.8710 mL	25.7420 mL
	5 mM	0.5148 mL	2.5742 mL	5.1484 mL
	10 mM	0.2574 mL	1.2871 mL	2.5742 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.