| BioID | bio2582 |
|---|
| Name | 7-(3,5-BIS-TRIFLUOROMETHYL-BENZYL)-9-METHYL-5-P-TOLYL-8,9,10,11-TETRAHYDRO-7H-1,7,11A-TRIAZA-CYCLOOCTA[B]NAPHTHALENE-6,12-DIONE (ATROPISOMERIC MIX) |
|---|
| ChEMBL ID | CHEMBL128586 |
|---|
| Molecular Formula | C30H25F6N3O2 |
|---|
| Molecular Weight | 573.54 |
|---|
| Molecular Weight (Monoisotopic) | 573.1851 |
|---|
| Type | Small molecule |
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| Max Phase | -- |
|---|
| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | None |
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| Smiles | Cc1ccc(-c2c3n(c(=O)c4ncccc24)CC[C@H](C)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1 |
|---|
| Inchi | InChI=1S/C30H25F6N3O2/c1-17-5-7-20(8-6-17)24-23-4-3-10-37-25(23)27(40)39-11-9-18(2)15-38(28(41)26(24)39)16-19-12-21(29(31,32)33)14-22(13-19)30(34,35)36/h3-8,10,12-14,18H,9,11,15-16H2,1-2H3/t18-/m0/s1 |
|---|
| Inchi Key | LDXQLWNPGRANTO-SFHVURJKSA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 2.0 |
|---|
| Bioactivities | 5.0 |
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| Np Likeness Score | -0.74 |
|---|
| Records Key | ['(aS,9S)-8b', '(aR,9S)-8b'] |
|---|
| Records Name | ['(7R,9S)-7-(3,5-Bis-trifluoromethyl-benzyl)-9-methyl-5-p-tolyl-8,9,10,11-tetrahydro-7H-1,7,11a-triaza-cycloocta[b]naphthalene-6,12-dione', '(7S,9S)-7-(3,5-Bis-trifluoromethyl-benzyl)-9-methyl-5-p-tolyl-8,9,10,11-tetrahydro-7H-1,7,11a-triaza-cycloocta[b]naphthalene-6,12-dione'] |
|---|
| Withdrawn Flag | False |
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| Orphan | -1 |
|---|
