| BioID | bio2930 |
|---|
| Name | NEBENTAN |
|---|
| ChEMBL ID | CHEMBL2107760 |
|---|
| Molecular Formula | C24H21N5O5S |
|---|
| Molecular Weight | 491.53 |
|---|
| Molecular Weight (Monoisotopic) | 491.1263 |
|---|
| Type | Small molecule |
|---|
| Max Phase | Phase 2 |
|---|
| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | HE-11|NEBENTAN|NEBENTAN POTASSIUM|Nebentan|YM-598|YM598 |
|---|
| Smiles | COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC |
|---|
| Inchi | InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+ |
|---|
| Inchi Key | LONWRQOYFPYMQD-DTQAZKPQSA-N |
|---|
| Molecular Species | ACID |
|---|
| Targets | 1.0 |
|---|
| Bioactivities | 1.0 |
|---|
| Np Likeness Score | -0.8 |
|---|
| Records Key | ['NEBENTAN', 'NEBENTAN', '1247'] |
|---|
| Records Name | ['NEBENTAN', 'NEBENTAN', None] |
|---|
| Withdrawn Flag | False |
|---|
| Orphan | 0 |
|---|
