DS-1001B is a potent and selective mutant IDH1 (Isocitrate Dehydrogenase-1) inhibitor with antitumor activity, ameliorating aberrant histone modifications and impairing tumor activity in chondrosarcoma.
Physicochemical Properties
| Molecular Formula | C29H29CL3FN3O4 |
| Molecular Weight | 608.91566824913 |
| Exact Mass | 607.12 |
| CAS # | 1898207-64-1 |
| Related CAS # | Safusidenib;1898206-17-1 |
| PubChem CID | 139600317 |
| Appearance | White to off-white solid powder |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 40 |
| Complexity | 859 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | ClC1C=C(C=C(C=1C1C(C(N2C=C(C)C3C(/C=C/C(=O)O)=CC=CC2=3)=O)=C(C(C)(C)F)ON=1)Cl)Cl.NC(C)(C)C |
| InChi Key | UPPAAWQBZQBNIE-USRGLUTNSA-N |
| InChi Code | InChI=1S/C25H18Cl3FN2O4.C4H11N/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)281-4(2,3)5/h4-11H,1-3H3,(H,32,33)5H2,1-3H3/b8-7+ |
| Chemical Name | t-Butylamine (E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylate |
| Synonyms | DS-1001B DS 1001B DS1001B DS-1001 DS 1001 DS1001. |
| 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]. Isoxazole derivative as mutated isocitrate dehydrogenase 1 inhibitor. WO2016052697A1. [2]. Selective inhibition of mutant IDH1 by DS-1001b ameliorates aberrant histone modifications and impairs tumor activity in chondrosarcoma. Oncogene. 2019 Oct;38(42):6835-6849. [3]. Characterization of a novel BBB-permeable mutant IDH1 inhibitor, DS-1001b. Annals of Oncology, 2019, 30: v145-v146. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~29 mg/mL (~47.63 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.42 mg/mL (3.97 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 24.2 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: ≥ 2.42 mg/mL (3.97 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 24.2 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 | 1.6423 mL | 8.2113 mL | 16.4225 mL | |
| 5 mM | 0.3285 mL | 1.6423 mL | 3.2845 mL | |
| 10 mM | 0.1642 mL | 0.8211 mL | 1.6423 mL |