Physicochemical Properties
| Molecular Formula | C22H25CLF3N5O3 |
| Molecular Weight | 499.9138 |
| Exact Mass | 499.159 |
| Elemental Analysis | C, 52.86; H, 5.04; Cl, 7.09; F, 11.40; N, 14.01; O, 9.60 |
| CAS # | 2488788-52-7 |
| Related CAS # | 2488788-52-7 |
| PubChem CID | 155687064 |
| Appearance | White to yellow solid powder |
| LogP | 2.6 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 34 |
| Complexity | 726 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | C[C@H](C1=CC(=CC(=C1)N)C(F)(F)F)NC2=NC(=NC3=C2CN(C3)C(=O)C4(CCOCC4)OC)Cl |
| InChi Key | HOBOGRTXXDLZIB-GFCCVEGCSA-N |
| InChi Code | InChI=1S/C22H25ClF3N5O3/c1-12(13-7-14(22(24,25)26)9-15(27)8-13)28-18-16-10-31(11-17(16)29-20(23)30-18)19(32)21(33-2)3-5-34-6-4-21/h7-9,12H,3-6,10-11,27H2,1-2H3,(H,28,29,30)/t12-/m1/s1 |
| Chemical Name | [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone |
| Synonyms | RMC-0331; RMC0331; RMC 0331; RM-023; RM023; RM 023 |
| 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 | Based on the external GDP/GTP exchange rate, RMC-0331 has an IC50 of 71 nM [1]. |
| ln Vivo | RMC-0331 (100-250 mg/kg; vascular; qd; immunocompetent mice) displays single-agent anti-tumor efficacy in a SHP2 mutation model [1]. |
| References |
[1]. Discovery of a Potent, Selective and Orally Bioavailable SOS1 Inhibitor, RMC-0331 (RM-023), an in vivo Tool Compound that Blocks RAS Activation via Disruption of the RAS-SOS1 Interaction. |
Solubility Data
| Solubility (In Vitro) | DMSO: ~125 mg/mL (250.1 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (4.16 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 (4.16 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 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 3: ≥ 2.08 mg/mL (4.16 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 | 2.0004 mL | 10.0018 mL | 20.0036 mL | |
| 5 mM | 0.4001 mL | 2.0004 mL | 4.0007 mL | |
| 10 mM | 0.2000 mL | 1.0002 mL | 2.0004 mL |