Table 1 In-silico prediction profile of lenvatinib mesylate degradation at different stress conditions by Zeneth software
Degradant | Chemical structure | Molecular formula | Mass (m/z) | Trigger conditions | Types |
|---|---|---|---|---|---|
Acidic hydrolytic conditions | |||||
LD1 |
| C3H7N | 57.09 | Water; pH | Hydrolysis of urea |
LD2 |
| C18H14ClN3O5 | 387.77 | Water; pH | Hydrolysis of urea |
LD3 |
| C17H14ClN3O3 | 343.76 | Water; pH | Hydrolysis of urea |
LD4 |
| C4H7NO2 | 101.1 | Water; pH | Hydrolysis of urea |
LD5 |
| C21H18ClN3O5 | 427.84 | Water; pH | Hydrolysis of amide |
LD6 |
| C10H11ClN2O2 | 226.66 | Water; pH | Hydrolysis of 4-heterosubstituted pyridine or related compound |
LD7 |
| C11H10N2O3 | 218.21 | Water; pH | Hydrolysis of 4-heterosubstituted pyridine or related compound |
LD8 |
| C18H13ClN2O6 | 388.76 | Water; pH | Hydrolysis of amide |
LD9 |
| C7H6ClNO3 | 187.58 | Water; pH | Hydrolysis of 4-heterosubstituted pyridine or related compound |
LD10 |
| C17H13ClN2O4 | 344.75 | Water; pH | Hydrolysis of amide |
LD11 |
| C6H6ClNO | 143.57 | Water; pH | Hydrolysis of 4-heterosubstituted pyridine or related compound |
LD12 |
| C17H14ClN3O3 | 343.76 | pH | Intramolecular nucleophilic aromatic substitution of 4-heterosubstituted pyridine or related compound |
LD13 |
| C11H9NO4 | 219.19 | Water; pH | Hydrolysis of 4-heterosubstituted pyridine or related compound |
LD14 |
| C17H15Cl2N3O4 | 396.23 | pH | Transesterification of urea or carbamate ester |
LD15 |
| C14H16ClN3O3 | 309.75 | pH | Transesterification of urea or carbamate ester |
LD16 |
| C28H23Cl2N5O6 | 596.42 | pH | Transesterification of urea or carbamate ester |
Basic hydrolytic conditions | |||||
LD17 |
| C24H23ClN4O4 | 466.92 | pH | Transamidation with primary aliphatic amine |
LD18 |
| C21H19ClN4O5 | 442.85 | Oxygen or Peroxide; pH | N-Oxidation of pyridine-type nitrogen |
