EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:32121 - Saquinavir mesylate
| Formula | C38H50N6O5.CH4O3S |
| Net Charge | 0 |
| Average Mass | 766.962 |
| Monoisotopic Mass | 766.37238 |
| SMILES | CS(=O)(=O)O.[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@H](C(=O)NC(C)(C)C)C2 |
| InChI | InChI=1S/C38H50N6O5.CH4O3S/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-5(2,3)4/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);1H3,(H,2,3,4)/t26-,27+,30-,31-,32-,33+;/m0./s1 |
| InChIKey | IRHXGOXEBNJUSN-YOXDLBRISA-N |
| Roles Classification |
|---|
| Biological Role: | anti-HIV agent An antiviral agent that destroys or inhibits the replication of the human immunodeficiency virus. |
| Application: | antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Saquinavir mesylate (CHEBI:32121) has role anti-HIV agent (CHEBI:64946) |
| Saquinavir mesylate (CHEBI:32121) has role antineoplastic agent (CHEBI:35610) |
| Saquinavir mesylate (CHEBI:32121) is a organic molecular entity (CHEBI:50860) |
| Synonyms | Source |
|---|---|
| Ro-31-8959-003 | ChEMBL |
| RO 31-8959/003 | ChEMBL |
| RO-31-8959/003 | ChEMBL |
| RO-318959003 | ChEMBL |
| Saquinavir mesilate | KEGG COMPOUND |
| Saquinavir mesylate | KEGG COMPOUND |
| Citations |
|---|