Molecule Details
| InChIKey | JQYQPEJUUNSONE-AMRODCSASA-N |
|---|---|
| Compound Name | 2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(5S)-5-[[2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]acetyl]amino]-6-[[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-(3-carbamimidamidopropyl)-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]amino]hexyl]acetamide |
| Canonical SMILES | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC[C@H](CCCCNC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)NC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.95 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile