IACS-8968 (IDO/TDO Inhibitor) is a novel, potent and dual IDO and TDO inhibitor with pIC50s of 6.43 for IDO and<5 for TDO, respectively.
Physicochemical Properties
| Molecular Formula | C17H18F3N5O2 |
| Molecular Weight | 381.352333545685 |
| Exact Mass | 381.141 |
| CAS # | 2144425-14-7 |
| Related CAS # | IACS-8968 R-enantiomer;2239305-67-8;IACS-8968 S-enantiomer;2239305-70-3 |
| PubChem CID | 132060309 |
| Appearance | Light yellow to yellow solid powder |
| LogP | 3.1 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 1 |
| Heavy Atom Count | 27 |
| Complexity | 655 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | N1C2(CCN(C3N4C=NC=C4C=C(C(F)(F)F)C=3)CC2(C)C)C(=O)NC1=O |
| InChi Key | UBMTZODMRPHSBC-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C17H18F3N5O2/c1-15(2)8-24(4-3-16(15)13(26)22-14(27)23-16)12-6-10(17(18,19)20)5-11-7-21-9-25(11)12/h5-7,9H,3-4,8H2,1-2H3,(H2,22,23,26,27) |
| Chemical Name | 6,6-dimethyl-8-(7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione |
| Synonyms | IACS-8968 IACS 8968 IACS8968 |
| 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]. ARYL SULFONOHYDRAZIDES. WO 2017189386 A1. [2]. Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme. J Med Chem. 2021;64(15):11302-11329. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~50 mg/mL (~131.11 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.56 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 (6.56 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in 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 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 (6.56 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 | 2.6223 mL | 13.1113 mL | 26.2226 mL | |
| 5 mM | 0.5245 mL | 2.6223 mL | 5.2445 mL | |
| 10 mM | 0.2622 mL | 1.3111 mL | 2.6223 mL |