| BioID | bio2922 |
|---|
| Name | EXICORILANT |
|---|
| ChEMBL ID | CHEMBL4089731 |
|---|
| Molecular Formula | C26H23F4N7O3S |
|---|
| Molecular Weight | 589.58 |
|---|
| Molecular Weight (Monoisotopic) | 589.1519 |
|---|
| Type | Small molecule |
|---|
| Max Phase | Phase 2 |
|---|
| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | CORT-125281|CORT125281|EXICORILANT |
|---|
| Smiles | Cn1ncc(S(=O)(=O)N2CC[C@H]3Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1 |
|---|
| Inchi | InChI=1S/C26H23F4N7O3S/c1-35-32-14-23(34-35)41(39,40)36-9-7-17-11-22-16(13-33-37(22)20-4-2-19(27)3-5-20)12-25(17,15-36)24(38)21-10-18(6-8-31-21)26(28,29)30/h2-6,8,10,13-14,17H,7,9,11-12,15H2,1H3/t17-,25-/m0/s1 |
|---|
| Inchi Key | HWJYJKAURRIWJM-GKVSMKOHSA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 2.0 |
|---|
| Bioactivities | 4.0 |
|---|
| Np Likeness Score | -1.22 |
|---|
| Records Key | ['EXICORILANT', '12', 'EXICORILANT'] |
|---|
| Records Name | ['EXICORILANT', '((4aR,8aS)-1-(4-fluorophenyl)-6-(2-methyl-2H-1,2,3-triazol-4-ylsulfonyl)-4,4a,5,6,7,8,8a,9-octahydro-1H-pyrazolo[3,4-g]isoquinolin-4a-yl)(4-(trifluoromethyl)pyridin-2-yl)methanone', 'EXICORILANT'] |
|---|
| Withdrawn Flag | False |
|---|
| Orphan | 0 |
|---|
