Physicochemical Properties
| Molecular Formula | C33H32F2N6O2 |
| Exact Mass | 582.255 |
| CAS # | 2621928-43-4 |
| Related CAS # | 2621928-43-4 |
| PubChem CID | 156125323 |
| Appearance | Yellow to brown solid |
| LogP | 5.1 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 43 |
| Complexity | 1070 |
| Defined Atom Stereocenter Count | 2 |
| SMILES | C#CC1=CC=CC2=CC(=CC(=C21)C3=NC=C4C(=C3F)N=C(N=C4N5CC6CCC(C5)N6)OC[C@@]78CCCN7C[C@@H](C8)F)O |
| InChi Key | HQVNRYKTWPMSGZ-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C33H32F2N6O2/c1-2-19-5-3-6-20-11-24(42)12-25(27(19)20)29-28(35)30-26(14-36-29)31(40-16-22-7-8-23(17-40)37-22)39-32(38-30)43-18-33-9-4-10-41(33)15-21(34)13-33/h1,3,5-6,11-12,14,21-23,37,42H,4,7-10,13,15-18H2 |
| Chemical Name | 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol |
| Synonyms | KRAS G12D inhibitor 1 |
| 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 | KRas G12D (IC50 = 0.8 nM) |
| References |
[1]. KRAS G12D INHIBITORS. WO2021041671. |
Solubility Data
| Solubility (In Vitro) | DMSO: ~55 mg/mL (~94.4 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 5.5 mg/mL (9.44 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 55.0 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 2: ≥ 2.5 mg/mL (4.29 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. (Please use freshly prepared in vivo formulations for optimal results.) |