KM04416 is an isothiazolone analogue and a potent inhibitor of glycerol-3-phosphate dehydrogenase (GPD2). KM04416 significantly inhibited PNT1A cell growth/proliferation.

Physicochemical Properties

Molecular Formula	C12H11NO3S
Molecular Weight	249.29
Exact Mass	249.046
CAS #	26530-26-7
PubChem CID	4381769
Appearance	White to off-white solid powder
LogP	2.075
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	17
Complexity	335
Defined Atom Stereocenter Count	0
InChi Key	BZBRYBISKLKJCA-UHFFFAOYSA-N
InChi Code	InChI=1S/C12H11NO3S/c1-2-16-12(15)9-3-5-10(6-4-9)13-11(14)7-8-17-13/h3-8H,2H2,1H3
Chemical Name	ethyl 4-(3-oxo-1,2-thiazol-2-yl)benzoate
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	Numerous cancer cell lines are susceptible to the growth-inhibiting actions of KM04416 (20 µM; 48 hours) [1]. PNT1A cell growth is dramatically inhibited by KM04416 (10 µM; 72 hours) [1].
Cell Assay	Cell Viability Assay[1] Cell Types: Several cancer cell lines including MDA-MB-231 and AsPC-1 as well as Huh-7, HepG2, and SK-HEP-1 cells Tested Tested Concentrations: 20 µM Incubation Duration: 48 h Experimental Results: Had a growth inhibitory effect. Cell Proliferation Assay[2] Cell Types: PNT1A cell Tested Tested Concentrations: 10 µM Incubation Duration: 72 h Experimental Results: Dramatically inhibited PNT1A cell proliferation.
References	[1]. Non-bioenergetic roles of mitochondrial GPD2 promote tumor progression. Theranostics. 2023 Jan 1;13(2):438-457. [2]. Mitochondrial FAD-linked Glycerol-3-phosphate Dehydrogenase: A Target for Cancer Therapeutics. Pharmaceuticals (Basel). 2014 Feb 11;7(2):192-206.
Additional Infomation	Ethyl 4-(3-oxo-2,3-dihydroisothiazol-2-yl)benzoate is an organic molecular entity.

Solubility Data

Solubility (In Vitro)

DMSO: 50 mg/mL (200.57 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (10.03 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 25.0 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	4.0114 mL	20.0570 mL	40.1139 mL
	5 mM	0.8023 mL	4.0114 mL	8.0228 mL
	10 mM	0.4011 mL	2.0057 mL	4.0114 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.