LDHA-IN-3, a selenobenzene compound, is a potent, noncompetitive lactate dehydrogenase (LDHA) inhibitor (IC50=145.2 nM). LDHA-IN-3 could be used in cancer research.

Physicochemical Properties

Molecular Formula	C13H9F3SE
Molecular Weight	301.16576
Exact Mass	301.982
CAS #	227010-33-5
PubChem CID	10494496
Appearance	White to off-white solid powder
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	17
Complexity	225
Defined Atom Stereocenter Count	0
SMILES	C1=CC=C(C=C1)[Se]C2=CC=C(C=C2)C(F)(F)F
InChi Key	WJNWVLLRQJFFTC-UHFFFAOYSA-N
InChi Code	InChI=1S/C13H9F3Se/c14-13(15,16)10-6-8-12(9-7-10)17-11-4-2-1-3-5-11/h1-9H
Chemical Name	1-phenylselanyl-4-(trifluoromethyl)benzene
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

Targets	IC50: 145.2 nM (LDHA)[1]
ln Vitro	Cytotoxic effects are observed with PSTMB (0~500 μM; 48 hours; MCF-7 cells) [1]. There is a dose-dependent inhibitory effect of PSTMB (0.01~1 μM) on LDHA activity. LDHA activity in Michaelis-Menten and Lineweaver-Burk plots is inhibited by PSTMB (0~0.5 μM). ROS generation and mitochondrial damage are induced by PSTMB (30 and 50 μM; HT29 cells) [1]. The LDHA protein can be efficiently bound by PSTMB. By generating mitochondrial ROS, PSTMB causes intrinsic pathway-mediated apoptosis in cancer cells [1].
Cell Assay	Cell Viability Assay[1] Cell Types: MCF-7 cells Tested Concentrations: 0~500 μM Incubation Duration: 48 hrs (hours) Experimental Results: demonstrated cytotoxic effect.
References	[1]. A Novel Lactate Dehydrogenase Inhibitor, 1-(Phenylseleno)-4-(Trifluoromethyl) Benzene, Suppresses Tumor Growth through Apoptotic Cell Death. Sci Rep. 2019;9(1):3969. Published 2019 Mar 8.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (332.04 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (8.30 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 25.0 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: ≥ 2.5 mg/mL (8.30 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 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	3.3204 mL	16.6019 mL	33.2038 mL
	5 mM	0.6641 mL	3.3204 mL	6.6408 mL
	10 mM	0.3320 mL	1.6602 mL	3.3204 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.