| Field | Specification |
|---|---|
| CAS no. | |
| Applications | |
| Molecular weight | |
| Molecular formula | C24H18FN3O4S2 |
| Purity | |
| SMILES | |
| Form | Solid |
| Storage | |
| Shipping | |
| Catalog no. (Mfr.) | |
| Main SKU |
Compound Overview
PHGDH-IN-3 is an orally active inhibitor of phosphoglycerate dehydrogenase (PHGDH), inhibiting it with an IC50 value of 2.8 μM, and it can be used for cancer research[1]. It is supplied as an off-white to light brown solid (C24H18FN3O4S2, MW 495.55) at 99.34% purity.
Physical & Chemical Properties
| CAS Number | 2893778-31-7 |
|---|---|
| Molecular Formula | C24H18FN3O4S2 |
| Molecular Weight | 495.55 g/mol |
| Purity | 99.34% |
| Appearance | Solid |
| Color | Off-white to light brown |
| SMILES | CC(C1=CC=CC(NS(=O)(C2=CC=C(C=C2)C(NC3=NC(C4=CC=CC(F)=C4)=CS3)=O)=O)=C1)=O |
| Signaling Pathway | Metabolic Enzyme/Protease |
| Solubility | In Vitro: DMSO: 100 mg/mL (201.80 mM; Requires sonication and warming and heat to 70°C; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO) |
| Storage | 4°C, protect from light. In solvent: -80°C, 6 months; -20°C, 1 month (protect from light). |
| Shipping | Room temperature in continental US; may vary elsewhere. |
Biological Activity
IC50 & Target
IC50: 2.8 μM (PHGDH)[1]. Kd: 2.33 μM (PHGDH)[1]
Literature Cited
Sources cited in this description and in the In Vitro & In Vivo Data tab. Peer-reviewed publications that used this product are listed under References.
Safety
For Research Use Only. Not for use in diagnostic or therapeutic procedures, and not for human or veterinary use. Handle in accordance with the Safety Data Sheet and your institution's chemical hygiene plan.
In Vitro
| Solvent | Solubility | Notes |
|---|---|---|
| DMSO | 100 mg/mL (201.80 mM) | requires sonication and warming and heat to 70°C; use freshly opened DMSO (absorbed moisture lowers solubility) |
Aliquot the stock solution and store it at -80°C (up to 6 months) or -20°C (up to 1 month); protect from light; avoid repeated freeze-thaw cycles.
In Vivo
Choose the formulation that suits the animal model and route of administration; percentages are volume ratios of the final working solution. Start from a clear DMSO stock (see In Vitro above), add the co-solvents one at a time in the order listed, mixing after each addition, and prepare the working solution fresh on the day of dosing. If precipitation or phase separation occurs, gentle warming or sonication can help.
Protocol 1
| Composition | 10% DMSO + 90% Corn Oil |
|---|---|
| Result | ≥ 5 mg/mL (10.09 mM); clear solution |
| How to prepare | Gives a clear solution at ≥ 5 mg/mL (saturation not determined). Use with caution if continuous dosing will exceed two weeks. For 1 mL of working solution: add 100 μL DMSO stock (50.0 mg/mL) to 900 μL corn oil. |
Data provided by the manufacturer.
In Vitro
PHGDH-IN-3 shows good enzymatic inhibitory activity, with an IC50 value of 2.8 μM[1]. Its binding affinity for the PHGDH protein is high, with a Kd value of 2.33 μM[1]. PHGDH-IN-3 is sensitive to cell lines carrying PHGDH gene amplification or overexpression[1]. PHGDH-IN-3 can limit de novo serine synthesis from glucose in MDA-MB-468 cells[1].
In Vivo
PHGDH-IN-3 (p.o., i.v.; 1, 3 mg/kg) displays excellent in vivo pharmacokinetic properties[1]. In the PC9 xenograft mouse model, PHGDH-IN-3 (i.p.; 12.5, 25, 50 mg/kg; once daily for 31 consecutive days) exerts evident antitumor efficacy[1].
| Animal Model | ICR mice[1] |
|---|---|
| Dosage | 1, 3 mg/kg |
| Administration | Oral (p.o.) and intravenous (i.v.) administration |
| Result | PK parameters i.v. (1 mg/kg) p.o. (3 mg/kg) AUC (h•ng/mL) 38,358 ± 14,768 94,386 ± 23,416 T1/2(h) 4.94 ± 0.38 4.74 ± 0.30 Tmax (h) 3.33 ± 1.15 CL_obs(mL/min/kg) 0.48 ± 0.23 Cmax(ng/mL) 8842 ± 1755 F (%) 82.0 |
| Animal Model | Balb/c nude mice[1] |
|---|---|
| Dosage | 12.5, 25, 50 mg/kg |
| Administration | Intraperitoneal (i.p.); once daily for consecutive 31 days |
| Result | Exhibited an in vivo anti-tumor effect and significantly delayed the tumor growth. Significantly abated the tumor weights of mice at 25 mg/ kg. |
Data provided by the manufacturer. Numbered citations refer to the Literature Cited list in the product description.
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Generation of Myeloid-Specific Bmal1 Knockout Mice and Identification of Bmal1-Regulated Ferroptosis in Macrophages. Genesis 2025 Apr;63(2):e70014. PMID: 40197722
