Physicochemical Properties
| Molecular Formula | C23H25N5O4S3 |
| Exact Mass | 531.106 |
| Elemental Analysis | C, 51.96; H, 4.74; N, 13.17; O, 12.04; S, 18.09 |
| CAS # | 1945950-20-8 |
| PubChem CID | 134169694 |
| Appearance | White to off-white solid powder |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 733.6±70.0 °C at 760 mmHg |
| Flash Point | 397.4±35.7 °C |
| Vapour Pressure | 0.0±2.4 mmHg at 25°C |
| Index of Refraction | 1.705 |
| LogP | 2.85 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 7 |
| Heavy Atom Count | 35 |
| Complexity | 955 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | S(C1C=CC2=C(C(N(CC3=CN=C(C)S3)C(N2CC2=C(C)N=C(C)S2)=O)=O)C=1)(NC1(C)CC1)(=O)=O |
| InChi Key | QOEXRJYTAZZRPL-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C23H25N5O4S3/c1-13-20(34-15(3)25-13)12-27-19-6-5-17(35(31,32)26-23(4)7-8-23)9-18(19)21(29)28(22(27)30)11-16-10-24-14(2)33-16/h5-6,9-10,26H,7-8,11-12H2,1-4H |
| Chemical Name | 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide |
| Synonyms | PDD00017272; PDD-00017272; PDD 00017272 |
| 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 | PARG [poly (ADP ribose) glycohydrolase] inhibitor |
| References |
[1]. Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides. J Med Chem. 2018 Dec 13;61(23):10767-10792. |
Solubility Data
| Solubility (In Vitro) | DMSO : ≥ 25 mg/mL (~47.02 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1 mg/mL (1.88 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 10.0 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.) |