Physicochemical Properties
| Molecular Formula | C31H50N4O8S |
| Molecular Weight | 638.815707683563 |
| Exact Mass | 638.334 |
| CAS # | 1005192-31-3 |
| PubChem CID | 24749353 |
| Appearance | Typically exists as solid at room temperature |
| LogP | 2.8 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 18 |
| Heavy Atom Count | 44 |
| Complexity | 996 |
| Defined Atom Stereocenter Count | 5 |
| SMILES | S1C=C(C(=O)O)N=C1[C@@H](C[C@H](C(C)C)N(COC(CC(C)C)=O)C([C@H]([C@@H](C)CC)NC([C@H]1CCCCN1C)=O)=O)OC(C)=O |
| InChi Key | FPUIRXUNKYZNGB-WSXDNQGXSA-N |
| InChi Code | InChI=1S/C31H50N4O8S/c1-9-20(6)27(33-28(38)23-12-10-11-13-34(23)8)30(39)35(17-42-26(37)14-18(2)3)24(19(4)5)15-25(43-21(7)36)29-32-22(16-44-29)31(40)41/h16,18-20,23-25,27H,9-15,17H2,1-8H3,(H,33,38)(H,40,41)/t20-,23+,24+,25+,27-/m0/s1 |
| Chemical Name | 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid |
| 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
| Targets | Tubulin polymerisation[1] |
| ln Vitro | Tubulin polymerization-IN-38 (example 5) demonstrates cytotoxicity against L929, SW-480, and KB-3-1 with IC50s of 2.2 ng/mL, 0.35 ng/mL, and 1.5 ng/mL, respectively[1]. |
| References |
[1]. Tubulysin d analogues. WO2009012958A2. |
Solubility Data
| Solubility (In Vitro) | DMSO : 100 mg/mL (156.54 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (3.91 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 25.0 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: 2.5 mg/mL (3.91 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 ultrasonication. 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (3.91 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 25.0 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 | 1.5654 mL | 7.8269 mL | 15.6539 mL | |
| 5 mM | 0.3131 mL | 1.5654 mL | 3.1308 mL | |
| 10 mM | 0.1565 mL | 0.7827 mL | 1.5654 mL |