UNC0631 (UNC-0631) is a potent and selective inhibitor of histone methyltransferase G9a (KMT1C; EHMT2, IC50 = 4 nM) with antineoplastic activity.

Physicochemical Properties

Molecular Formula	C37H61N7O2
Molecular Weight	635.93
Exact Mass	635.488
CAS #	1320288-19-4
Related CAS #	1320288-19-4
PubChem CID	53315868
Appearance	Light yellow to yellow solid powder
Density	1.1±0.1 g/cm3
Boiling Point	763.4±70.0 °C at 760 mmHg
Flash Point	415.5±35.7 °C
Vapour Pressure	0.0±2.6 mmHg at 25°C
Index of Refraction	1.579
LogP	6.29
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	12
Heavy Atom Count	46
Complexity	861
Defined Atom Stereocenter Count	0
InChi Key	XFAXSWXKPQWHDW-UHFFFAOYSA-N
InChi Code	InChI=1S/C37H61N7O2/c1-29(2)43-19-10-20-44(24-23-43)37-39-33-27-35(46-25-11-18-41-16-8-5-9-17-41)34(45-3)26-32(33)36(40-37)38-31-14-21-42(22-15-31)28-30-12-6-4-7-13-30/h26-27,29-31H,4-25,28H2,1-3H3,(H,38,39,40)
Chemical Name	N-[1-(cyclohexylmethyl)piperidin-4-yl]-6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-4-amine
Synonyms	UNC 0631; UNC-0631; UNC0631; N-(1-(cyclohexylmethyl)piperidin-4-yl)-2-(4-isopropyl-1,4-diazepan-1-yl)-6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinazolin-4-amine
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	In several cell lines, UNC 0631 (Compound 7) demonstrates good isolation of functional potency, cytotoxicity, and high cellular potency. UNC 0631 exhibits minimal cytotoxicity and is quite effective at lowering H3K9me2 levels. UNC 0631 was tested at 25 nM, 18 nM, 26 nM, 24 nM, 51 nM, 72 nM, and 46 nM in the MDA-MB-231, MCF7, PC3, 22RV1, HCT116 wt, HCT116 p53-/-, and IMR90 cell lines. H3K9me2 levels are lowered by the ICW IC50 value [1].
ln Vivo
Animal Protocol
References	[1]. Optimization of cellular activity of G9a inhibitors 7-aminoalkoxy-quinazolines. J Med Chem. 2011 Sep 8;54(17):6139-50.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (157.2 mM) Water:<1 mg/mL Ethanol: 5 mg/mL (7.9 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 2.5 mg/mL (3.93 mM) (saturation unknown) in 10% EtOH + 40% PEG300 + 5% Tween80 + 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 EtOH 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: ≥ 2.5 mg/mL (3.93 mM) (saturation unknown) in 10% EtOH + 90% (20% SBE-β-CD in 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 25.0 mg/mL clear EtOH 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: ≥ 2.5 mg/mL (3.93 mM) (saturation unknown) in 10% EtOH + 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 25.0 mg/mL clear EtOH stock solution to 900 μL of corn oil and mix evenly. Solubility in Formulation 4: ≥ 1.67 mg/mL (2.63 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 16.7 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 5: ≥ 1.67 mg/mL (2.63 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 16.7 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. 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	1.5725 mL	7.8625 mL	15.7250 mL
	5 mM	0.3145 mL	1.5725 mL	3.1450 mL
	10 mM	0.1573 mL	0.7863 mL	1.5725 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.