Physicochemical Properties
| Molecular Formula | C31H33CLN4O4 |
| Exact Mass | 560.219 |
| CAS # | 2376328-55-9 |
| Related CAS # | 2376328-55-9 |
| PubChem CID | 139600305 |
| Appearance | White to off-white solid |
| LogP | 3.9 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Heavy Atom Count | 40 |
| Complexity | 1000 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | JESBUJUEMLEHDQ-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C31H33ClN4O4/c1-4-27(38)35-15-22(16-35)33-26(37)17-36-29-18(2)12-21(32)13-24(29)28(30(36)19-8-9-19)31(39)34-11-10-23-20(14-34)6-5-7-25(23)40-3/h4-7,12-13,19,22H,1,8-11,14-17H2,2-3H3,(H,33,37) |
| Chemical Name | 2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide |
| Synonyms | K-Ras G12C-IN-4 |
| 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 |
K-Ras G12C-IN-4 (4 hours) inhibits MAPK signaling (p-ERK) in MIA PaCa-2 cells with an IC50 of 0.219 μM[1]. K-Ras G12C-IN-4 (72 hours) corresponds to an IC50 of 0.067 μM for the inhibition of cellular viability in a CellTiter-Glo experiment in MIA PaCa-2 cells[1]. |
| References |
[1]. Discovery of N-(1-Acryloylazetidin-3-yl)-2-(1H-indol-1-yl)acetamides as Covalent Inhibitors of KRASG12C. ACS Med Chem Lett. 2019 Aug 20;10(9):1302-1308. |
Solubility Data
| Solubility (In Vitro) | DMSO: ~62.5 mg/mL (~111.4 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.08 mg/mL (3.71 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 sonication. 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 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 2: ≥ 2.08 mg/mL (3.71 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.) |