G6PDi-1 is a reversible, noncompetitive inhibitor of glucose-6-phosphate dehydrogenase (G6PD) with IC50 of 0.07 μM. G6PDi-1 most strongly depletes NADPH in lymphocytes. G6PDi-1 significantly reduces the production of inflammatory cytokines in T cells.

Physicochemical Properties

Molecular Formula	C14H12N4OS
Molecular Weight	284.3363
Exact Mass	284.073
CAS #	2457232-14-1
PubChem CID	145998284
Appearance	Light yellow to yellow solid powder
Density	1.4±0.1 g/cm3
Boiling Point	527.6±60.0 °C at 760 mmHg
Flash Point	272.9±32.9 °C
Vapour Pressure	0.0±1.4 mmHg at 25°C
Index of Refraction	1.658
LogP	2.51
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Heavy Atom Count	20
Complexity	421
Defined Atom Stereocenter Count	0
InChi Key	USWCHVCZOGGQQA-UHFFFAOYSA-N
InChi Code	InChI=1S/C14H12N4OS/c15-6-10-5-9(8-20-10)17-14-16-7-11-12(18-14)3-1-2-4-13(11)19/h5,7-8H,1-4H2,(H,16,17,18)
Chemical Name	4-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]thiophene-2-carbonitrile
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

References

[1]. A small molecule G6PD inhibitor reveals immune dependence on pentose phosphate pathway. Nat Chem Biol. 2020 Jul;16(7):731-739. [2]. G6PDi-1 is a Potent Inhibitor of G6PDH and of Pentose Phosphate pathway-dependent Metabolic Processes in Cultured Primary Astrocytes. Neurochem Res. 2023 Oct;48(10):3177-3189. [3]. Activation of the NRF2 antioxidant program sensitizes tumors to G6PD inhibition. Sci Adv. 2021 Nov 19;7(47):eabk1023.

Solubility Data

Solubility (In Vitro)

DMSO : ~50 mg/mL (~175.85 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 2.5 mg/mL (8.79 mM) in 10% DMSO + 90% (20% SBE-β-CD in 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 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	3.5169 mL	17.5846 mL	35.1692 mL
	5 mM	0.7034 mL	3.5169 mL	7.0338 mL
	10 mM	0.3517 mL	1.7585 mL	3.5169 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.