Physicochemical Properties
| Molecular Formula | C24H24CLFN2O |
| Molecular Weight | 410.911568641663 |
| Exact Mass | 410.16 |
| Elemental Analysis | C, 70.15; H, 5.89; Cl, 8.63; F, 4.62; N, 6.82; O, 3.89 |
| CAS # | 1923844-48-7 |
| PubChem CID | 121318866 |
| Appearance | White to off-white solid powder |
| LogP | 6.2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 29 |
| Complexity | 545 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | C[C@H](C1CCC(CC1)C2=C3C=C(C=CC3=NC=C2)F)NC(=O)C4=CC=C(C=C4)Cl |
| InChi Key | AOJCHFNHRLPISK-KLAILNCOSA-N |
| InChi Code | InChI=1S/C24H24ClFN2O/c1-15(28-24(29)18-6-8-19(25)9-7-18)16-2-4-17(5-3-16)21-12-13-27-23-11-10-20(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16?,17?/m1/s1 |
| Chemical Name | 4-chloro-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzamide |
| Synonyms | BMS-986242; BMS986242; BMS 986242; linrodostat-analogue; |
| 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 | BMS-986242 is less susceptible to glucuronidation and more prone to oxidative metabolism. With the exception of nAChR a1 (IC50=12.3 μM) and nAChR a7 (IC50>6 μM, highest inhibitory capability of about 20%), BMS-986242 exhibits IC50>25 μM for all targets [1]. |
| ln Vivo | BMS-986242 (3 to 30 mg/kg; oral; 0 to 24 hours) revealed dose-proportional exposure and statistically significant decreases in tumor kynurenine concentrations at all three dosages [1 ]. |
| Animal Protocol |
Animal/Disease Models: nu/nu (nude) mice[1] Doses: 3~30 mg/kg Route of Administration: Po Experimental Results: Dose-proportional exposure and statistics of kynurenine concentration in tumors were demonstrated at all three doses Dramatically diminished. |
| References |
[1]. Discovery and Preclinical Evaluation of BMS-986242, a Potent, Selective Inhibitor of Indoleamine-2,3-dioxygenase 1. ACS Med Chem Lett. 2021;12(2):288-294. Published 2021 Jan 28. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~250 mg/mL (~608.41 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (5.06 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 20.8 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: ≥ 2.08 mg/mL (5.06 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 20.8 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 | 2.4336 mL | 12.1681 mL | 24.3362 mL | |
| 5 mM | 0.4867 mL | 2.4336 mL | 4.8672 mL | |
| 10 mM | 0.2434 mL | 1.2168 mL | 2.4336 mL |