EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:757771 - deruxtecan
| Formula | C52H58FN9O13 |
| Net Charge | 0 |
| Average Mass | 1036.084 |
| Monoisotopic Mass | 1035.41381 |
| SMILES | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CCC1=O)CC3 |
| InChI | InChI=1S/C52H58FN9O13/c1-3-52(73)33-19-38-48-31(24-62(38)50(71)32(33)25-75-51(52)72)47-35(14-13-30-28(2)34(53)20-36(60-48)46(30)47)58-43(67)26-74-27-57-41(65)22-56-49(70)37(18-29-10-6-4-7-11-29)59-42(66)23-55-40(64)21-54-39(63)12-8-5-9-17-61-44(68)15-16-45(61)69/h4,6-7,10-11,19-20,35,37,73H,3,5,8-9,12-18,21-27H2,1-2H3,(H,54,63)(H,55,64)(H,56,70)(H,57,65)(H,58,67)(H,59,66)/t35-,37-,52-/m0/s1 |
| InChIKey | RKZSKPQVOKHTCP-MCZRLCSDSA-N |
| Roles Classification |
|---|
| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Application: | antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| deruxtecan (CHEBI:757771) has role antineoplastic agent (CHEBI:35610) |
| deruxtecan (CHEBI:757771) is a polypeptide (CHEBI:15841) |
| Synonyms | Source |
|---|---|
| Deruxtecan | ChEMBL |
| MAAA-1162a (pyrrole derivative) | ChEMBL |