EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
We are looking for a new Chemistry curator to join the ChEBI team. Find out more about it here.
CHEBI:755530 - simotinib
| Formula | C25H26ClFN4O4 |
| Net Charge | 0 |
| Average Mass | 500.958 |
| Monoisotopic Mass | 500.16266 |
| SMILES | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CC2)C2(C1)OCCO2 |
| InChI | InChI=1S/C25H26ClFN4O4/c1-32-21-12-20-17(23(29-15-28-20)30-16-2-3-19(27)18(26)10-16)11-22(21)33-7-6-31-13-24(4-5-24)25(14-31)34-8-9-35-25/h2-3,10-12,15H,4-9,13-14H2,1H3,(H,28,29,30) |
| InChIKey | OXWUWXCJDBRCCG-UHFFFAOYSA-N |
| Roles Classification |
|---|
| Application: | antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| simotinib (CHEBI:755530) has role antineoplastic agent (CHEBI:35610) |
| simotinib (CHEBI:755530) is a quinazolines (CHEBI:38530) |
| Synonyms | Source |
|---|---|
| Sim-6802 | ChEMBL |
| Simotinib | ChEMBL |