NCT-502 is a phosphoglycerate dehydrogenase (PHGDH) inhibitor that is cytotoxic to PHGDH-dependent cancer/tumor cells and reduces the production of glucose-derived serine, with IC50 of 3.7 μM for PHGDH.

Physicochemical Properties

Molecular Formula	C18H20F3N5S
Molecular Weight	395.445112228394
Exact Mass	395.139
CAS #	1542213-00-2
PubChem CID	49853368
Appearance	Light yellow to yellow solid powder
LogP	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Heavy Atom Count	27
Complexity	510
Defined Atom Stereocenter Count	0
SMILES	N1(C(NC2=NC(C)=CC(C)=C2)=S)CCN(C2=NC=C(C(F)(F)F)C=C2)CC1
InChi Key	HHKPPMSUPATMKP-UHFFFAOYSA-N
InChi Code	InChI=1S/C18H20F3N5S/c1-12-9-13(2)23-15(10-12)24-17(27)26-7-5-25(6-8-26)16-4-3-14(11-22-16)18(19,20)21/h3-4,9-11H,5-8H2,1-2H3,(H,23,24,27)
Chemical Name	N-(4,6-dimethylpyridin-2-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbothioamide
Synonyms	NCT502; NCT 502; NCT-502
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	NCT-502 has an EC50 of 15.2 μM, making it cytotoxic to MDA-MB-468[1].
References	[1]. Discovery and optimization of piperazine-1-thiourea-based human phosphoglycerate dehydrogenase inhibitors. Bioorg Med Chem. 2018 May 1;26(8):1727-1739.
Additional Infomation	N-(4,6-dimethyl-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinecarbothioamide is a member of piperazines and a member of pyridines.

Solubility Data

Solubility (In Vitro)

DMSO : ~130 mg/mL (~328.74 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.17 mg/mL (5.49 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 21.7 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 2: ≥ 2.17 mg/mL (5.49 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 21.7 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	2.5288 mL	12.6438 mL	25.2876 mL
	5 mM	0.5058 mL	2.5288 mL	5.0575 mL
	10 mM	0.2529 mL	1.2644 mL	2.5288 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.