Physicochemical Properties
| Molecular Formula | C24H18FN3O4S2 |
| Molecular Weight | 495.545826435089 |
| Exact Mass | 495.07 |
| Elemental Analysis | C, 58.17; H, 3.66; F, 3.83; N, 8.48; O, 12.91; S, 12.94 |
| CAS # | 2893778-31-7 |
| PubChem CID | 166638116 |
| Appearance | Off-white to light brown solid powder |
| LogP | 4.1 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 7 |
| Heavy Atom Count | 34 |
| Complexity | 829 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | C(NC1=NC(C2=CC=CC(F)=C2)=CS1)(=O)C1=CC=C(S(NC2=CC=CC(C(C)=O)=C2)(=O)=O)C=C1 |
| InChi Key | VUAMLKVINZWIJR-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C24H18FN3O4S2/c1-15(29)17-4-3-7-20(13-17)28-34(31,32)21-10-8-16(9-11-21)23(30)27-24-26-22(14-33-24)18-5-2-6-19(25)12-18/h2-14,28H,1H3,(H,26,27,30) |
| Chemical Name | 4-(N-(3-acetylphenyl)sulfamoyl)-N-(4-(3-fluorophenyl)thiazol-2-yl)benzamide |
| Synonyms | PHGDH inhibitor D8; PHGDH-IN-D8; GLXC-26715; PHGDH-IN-3 |
| 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 Note: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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 | PHGDH-IN-3 (compound D8) exhibits strong enzymatic inhibitory action, as evidenced by its IC50 value of 2.8 μM[1]. PHGDH-IN-3 exhibits a strong affinity for PHGDH protein, as evidenced by its Kd value of 2.33 μM [1]. Antibiotic-induced de novo serine synthesis in MDA-MB-468 cells can be inhibited by PHGDH-IN-3 [1]. |
| ln Vivo | PHGDH-IN-3 (compound D8) (po, iv; 1, 3 mg/kg) exhibits excellent domestic pharmacokinetic properties [1]. PHGDH-IN-3 (ip; 12.5, 25, 50 mg/) kg; once a day for 31 consecutive days) exerts a significant anti-tumor effect in the PC9 xenograft mouse model [1]. |
| Animal Protocol |
Animal/Disease Models: ICR mouse[1] Doses: 1, 3 mg/kg Route of Administration: Oral (po) and intravenous (iv) (iv)(iv) Administration Experimental Results: PK parameters iv (1 mg/kg) po (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/Disease Models: Balb/c nude mice [1] Doses: 12.5, 25, 50 mg/kg Route of Administration: intraperitoneal; one time/day for 31 days Experimental Results: Demonstrated It has anti-tumor effects in vivo and Dramatically delays tumor growth. 25 mg/kg Dramatically diminished tumor weight in mice. |
| References |
[1]. Discovery of Novel Drug-like PHGDH Inhibitors to Disrupt Serine Biosynthesis for Cancer Therapy. J Med Chem. 2023 Jan 12;66(1):285-305. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~201.80 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5 mg/mL (10.09 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 50.0 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 | 2.0180 mL | 10.0898 mL | 20.1796 mL | |
| 5 mM | 0.4036 mL | 2.0180 mL | 4.0359 mL | |
| 10 mM | 0.2018 mL | 1.0090 mL | 2.0180 mL |