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Afatinib impurity 11 is a major impurity of Afatinib which is a potent and orally bioavailable dual receptor tyrosine kinase (RTK) inhibitor. Afatinib is an FDA approved anticancer drug used to treat non-small cell lung carcinoma (NSCLC). It is sold under the brand name of Gilotrif in the USA. It irreversibly binds to and inhibits EGFR/HER2 including EGFR(wt), EGFR(L858R), EGFR(L858R/T790M) and HER2 with IC50 of 0.5 nM, 0.4 nM, 10 nM and 14 nM in cell-free assays, respectively; and is 100-fold more active against Gefitinib-resistant L858R-T790M EGFR mutant.
| References |
Oncogene.2008 Aug 7;27(34):4702-11;Br J Cancer.2008 Jan 15;98(1):80-5.
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| Molecular Formula |
C21H18CLFN4O3
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|---|---|
| Molecular Weight |
428.844027042389
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| Exact Mass |
428.105
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| CAS # |
1402086-20-7
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| Related CAS # |
: 850140-72-6 (Afatinib free base); 850140-73-7 (Afatinib dimaleate)
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| PubChem CID |
66555110
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| Appearance |
Off-white to light yellow solid powder
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| LogP |
3.9
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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 |
6
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| Heavy Atom Count |
30
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| Complexity |
615
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| Defined Atom Stereocenter Count |
1
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| SMILES |
C1=C(NC2=NC=NC3C=C(O[C@H]4CCOC4)C(=CC=32)NC(C=C)=O)C=CC(F)=C1Cl
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| InChi Key |
MLHDLQIHGCIPJQ-ZDUSSCGKSA-N
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| InChi Code |
InChI=1S/C21H18ClFN4O3/c1-2-20(28)27-18-8-14-17(9-19(18)30-13-5-6-29-10-13)24-11-25-21(14)26-12-3-4-16(23)15(22)7-12/h2-4,7-9,11,13H,1,5-6,10H2,(H,27,28)(H,24,25,26)/t13-/m0/s1
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| Chemical Name |
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide
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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 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)
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| Solubility (In Vitro) |
DMSO : ~12.5 mg/mL (~29.15 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: 4.25 mg/mL (9.91 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 42.5 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. Solubility in Formulation 2: ≥ 2 mg/mL (4.66 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 20.0 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 | 2.3319 mL | 11.6594 mL | 23.3187 mL | |
| 5 mM | 0.4664 mL | 2.3319 mL | 4.6637 mL | |
| 10 mM | 0.2332 mL | 1.1659 mL | 2.3319 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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