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JND-3229 is a novel reversible EGFRC797S Mutant (EGFRC797S) inhibitor with anticancer activity. It inhibits EGFR mutants with IC50 values of 5.8, 6.8 and 30.5 nM for EGFRL858R/T790M/C797S, EGFRWT and EGFRL858R/T790M, respectively.
| ln Vitro |
With IC50 values of 0.51, 0.32, 0.31, and JND3229 (0.1, 0.3, 1, 3, 10 μM; 2 hours), it is effective in inhibiting the phosphorylation of EGFRL858R/T790M/C797S and EGFR >19D/T790M/C797S in engineered BaF3 batteries. It also effectively inhibits BaF3 cells (marked EGFRL858R/T790M/C797S and EGFR19D/T790M/C797S), NCI-H1975 NSCLC cells (EGFRT790M), and A431 vision (overexpressing EGFRWT).
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| ln Vivo |
JND3229 (10 mg/kg; intraperitoneal injection; twice day for 10 tumor days) showed substantial growth suppression in vivo [1].
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| Cell Assay |
Western Blot Analysis[1]
Cell Types: BaF3 cells (overexpressing EGFRL858R/T790M/C797S or EGFR19D/T790M/C797S) Tested Concentrations: 0.1, 0.3, 1, 3, 10 µM Incubation Duration: 2 h Experimental Results: Dramatically inhibited EGFRL858R Phospho/T790M/C797S and EGFR19D/T790M/C797S in a dose-dependent manner. |
| Animal Protocol |
Animal/Disease Models: BALB/c mouse (bearing the establishment of BaF3-EGFR19D/T790M/C797S mouse xenograft tumor model) [1].
Doses: 10 mg/kg Route of Administration: intraperitoneal (ip) injection; twice (two times) daily for 10 days. Experimental Results: It had a significant inhibitory effect on tumor growth, and the tumor growth inhibition (TGI) value was 42.2%. Treatment animals were well tolerated, with no significant weight loss or other obvious signs of toxicity. Dramatically reduces the levels of phosphorylated EGFR (p-EGFR) in tumor tissues. |
| References |
| Molecular Formula |
C33H41CLN8O2
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|---|---|
| Molecular Weight |
617.184045553207
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| Exact Mass |
616.304
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| CAS # |
2260886-64-2
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| PubChem CID |
137628688
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| Appearance |
White to light yellow solid powder
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| LogP |
5
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
7
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| Heavy Atom Count |
44
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| Complexity |
973
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| Defined Atom Stereocenter Count |
0
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| SMILES |
ClC1C=CC=CC=1N1CC2=CN=C(NC3C=CC(=C(C)C=3)N3CCN(C)CC3)N=C2N(C1=O)C1CCC(CC1)NC(CC)=O
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| InChi Key |
WVLWGBZNXIVAKC-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C33H41ClN8O2/c1-4-30(43)36-24-9-12-26(13-10-24)42-31-23(21-41(33(42)44)29-8-6-5-7-27(29)34)20-35-32(38-31)37-25-11-14-28(22(2)19-25)40-17-15-39(3)16-18-40/h5-8,11,14,19-20,24,26H,4,9-10,12-13,15-18,21H2,1-3H3,(H,36,43)(H,35,37,38)
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| Chemical Name |
N-[4-[3-(2-chlorophenyl)-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]propanamide
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| HS Tariff Code |
2934.99.9001
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| 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)
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| Solubility (In Vitro) |
DMSO : ~12.5 mg/mL (~20.25 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1.25 mg/mL (2.03 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 12.5 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: ≥ 1.25 mg/mL (2.03 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 12.5 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. View More
Solubility in Formulation 3: ≥ 1.25 mg/mL (2.03 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.6203 mL | 8.1014 mL | 16.2027 mL | |
| 5 mM | 0.3241 mL | 1.6203 mL | 3.2405 mL | |
| 10 mM | 0.1620 mL | 0.8101 mL | 1.6203 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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