| BioID | bio1974 |
|---|
| Name | APROCITENTAN |
|---|
| ChEMBL ID | CHEMBL2165326 |
|---|
| Molecular Formula | C16H14Br2N6O4S |
|---|
| Molecular Weight | 546.2 |
|---|
| Molecular Weight (Monoisotopic) | 543.9164 |
|---|
| Type | Small molecule |
|---|
| Max Phase | Phase 3 |
|---|
| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | ACT-132577|APROCITENTAN|MACITENTAN METABOLITE M6 |
|---|
| Smiles | NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 |
|---|
| Inchi | InChI=1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24) |
|---|
| Inchi Key | DKULOVKANLVDEA-UHFFFAOYSA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 5.0 |
|---|
| Bioactivities | 10.0 |
|---|
| Np Likeness Score | -1.19 |
|---|
| Records Key | ['71', 'Aprocitentan', 'Aprocitentan', 'APROCITENTAN', 'APROCITENTAN', '75', 'APROCITENTAN', 'Aprocitentan'] |
|---|
| Records Name | ['N-[5-(4-Bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-sulfamide', 'Aprocitentan', 'Aprocitentan', 'APROCITENTAN', 'APROCITENTAN', '5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine', 'APROCITENTAN', 'Aprocitentan'] |
|---|
| Withdrawn Flag | False |
|---|
| Orphan | 0 |
|---|
