CBB1007 triHCl is a selective inhibitor of LSD1 with IC50 of 5.27uM.

Physicochemical Properties

Molecular Formula	C27H37CL3N8O4
Molecular Weight	643.992882490158
Exact Mass	642.2
CAS #	2070015-03-9
Related CAS #	CBB1007;1379573-92-8;CBB1007 hydrochloride;2070014-96-7
PubChem CID	92044388
Appearance	White to off-white solid powder
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Heavy Atom Count	42
Complexity	921
Defined Atom Stereocenter Count	0
SMILES	Cl.Cl.Cl.O=C(C1=CC(C(=O)OC)=CC(=C1)CN1CCN(C(=N)N)CC1)N1CCN(C(C2C=CC(C(=N)N)=CC=2)=O)CC1
InChi Key	RIIIVYLDVVJOFM-UHFFFAOYSA-N
InChi Code	InChI=1S/C27H34N8O4.3ClH/c1-39-26(38)22-15-18(17-32-6-8-35(9-7-32)27(30)31)14-21(16-22)25(37)34-12-10-33(11-13-34)24(36)20-4-2-19(3-5-20)23(28)29;;;/h2-5,14-16H,6-13,17H2,1H3,(H3,28,29)(H3,30,31);3*1H
Chemical Name	methyl 3-[4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl]-5-[(4-carbamimidoylpiperazin-1-yl)methyl]benzoate;trihydrochloride
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 Note: Please store this product in a sealed and protected environment, avoid exposure to moisture.
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

Targets	KDM1/LSD1
References	[1]. Novel histone demethylase LSD1 inhibitors selectively target cancer cells with pluripotent stem cell properties. Cancer Res. 2011 Dec 1;71(23):7238-49.

Solubility Data

Solubility (In Vitro)

DMSO : 25 mg/mL (38.82 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 1.25 mg/mL (1.94 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 12.5 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: ≥ 1.25 mg/mL (1.94 mM) (saturation unknown) in 10% DMSO + 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 12.5 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: ≥ 1.25 mg/mL (1.94 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 12.5 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	1.5528 mL	7.7641 mL	15.5282 mL
	5 mM	0.3106 mL	1.5528 mL	3.1056 mL
	10 mM	0.1553 mL	0.7764 mL	1.5528 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.