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CHEBI:125628 - alisertib
| Formula | C27H20ClFN4O4 |
| Net Charge | 0 |
| Average Mass | 518.932 |
| Monoisotopic Mass | 518.11571 |
| SMILES | COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O |
| InChI | InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33) |
| InChIKey | ZLHFILGSQDJULK-UHFFFAOYSA-N |
| Wikipedia |
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| Roles Classification |
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| Chemical Roles: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Roles: | autophagy inducer Any compound that induces the process of autophagy (the self-digestion of one or more components of a cell through the action of enzymes originating within the same cell). apoptosis inducer Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms. Aurora kinase inhibitor Any protein kinase inhibitor that inhibits the action of an Aurora kinase (a group of serine/threonine kinases that are essential for cell proliferation). |
| Application: | antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. |
| ChEBI Ontology |
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| Outgoing Relation(s) |
| alisertib (CHEBI:125628) has role antineoplastic agent (CHEBI:35610) |
| alisertib (CHEBI:125628) has role apoptosis inducer (CHEBI:68495) |
| alisertib (CHEBI:125628) has role Aurora kinase inhibitor (CHEBI:70770) |
| alisertib (CHEBI:125628) has role autophagy inducer (CHEBI:138880) |
| alisertib (CHEBI:125628) is a methoxybenzoic acid (CHEBI:25238) |
| alisertib (CHEBI:125628) is a monofluorobenzenes (CHEBI:83575) |
| alisertib (CHEBI:125628) is a monomethoxybenzene (CHEBI:25235) |
| alisertib (CHEBI:125628) is a organic heterotricyclic compound (CHEBI:26979) |
| alisertib (CHEBI:125628) is a organochlorine compound (CHEBI:36683) |
| alisertib (CHEBI:125628) is a secondary amino compound (CHEBI:50995) |
| IUPAC Name |
|---|
| 4-{[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic acid |
| INNs | Source |
|---|---|
| alisertib | WHO MedNet |
| alisertib | WHO MedNet |
| alisertib | WHO MedNet |
| alisertibum | WHO MedNet |
| Synonyms | Source |
|---|---|
| 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-yl]amino]-2-methoxybenzoic acid | ChEBI |
| 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid | ChEBI |
| MLN 8237 | DrugBank |
| MLN-8237 | DrugBank |
| MLN8237 | DrugBank |
| Citations |
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