Physicochemical Properties
| Molecular Formula | C22H27CLF2N6O2S |
| Exact Mass | 512.157 |
| CAS # | 2169223-49-6 |
| Related CAS # | JAB-3068;2169223-48-5 |
| PubChem CID | 162640809 |
| Appearance | Light yellow to yellow solid |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 34 |
| Complexity | 740 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | CC(=O)N1CC(C2=C1C=CC=C2SC3=NC=C(N=C3N)N4CCC5(CC4)COC[C@H]5N)(F)F.Cl |
| InChi Key | CVTYVQDHPFFBBF-PKLMIRHRSA-N |
| InChi Code | InChI=1S/C22H26F2N6O2S.ClH/c1-13(31)30-11-22(23,24)18-14(30)3-2-4-15(18)33-20-19(26)28-17(9-27-20)29-7-5-21(6-8-29)12-32-10-16(21)25;/h2-4,9,16H,5-8,10-12,25H2,1H3,(H2,26,28);1H/t16-;/m1./s1 |
| Chemical Name | 1-[4-[3-amino-5-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-2H-indol-1-yl]ethanone;hydrochloride |
| Synonyms | JAB-3068 hydrochloride; SHP2-IN-6 hydrochloride |
| 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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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 | SHP2-IN-6（JAB-3068） hydrochloride has an IC50 of 2.17 μM and prevents KYSE-520 cells from proliferating[1]. |
| References |
[1]. Novel heterocyclic derivatives useful as shp2 inhibitors. WO2017211303A1. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~115 mg/mL (~224.17 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5.75 mg/mL (11.21 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 57.5 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: ≥ 5.75 mg/mL (11.21 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 57.5 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. (Please use freshly prepared in vivo formulations for optimal results.) |