| BioID | bio2980 |
|---|
| Name | DAGROCORAT |
|---|
| ChEMBL ID | CHEMBL3137304 |
|---|
| Molecular Formula | C29H29F3N2O2 |
|---|
| Molecular Weight | 494.56 |
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| Molecular Weight (Monoisotopic) | 494.2181 |
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| Type | Small molecule |
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| Max Phase | Phase 2 |
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| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | DAGROCORAT|Dagrocorat|PF-00251802|PF-0251802|PF-802 |
|---|
| Smiles | Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1 |
|---|
| Inchi | InChI=1S/C29H29F3N2O2/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(36,29(30,31)32)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23,36H,9,11,13-14,17-18H2,1H3,(H,34,35)/t23-,27+,28-/m1/s1 |
|---|
| Inchi Key | QJJBNCHSWFGXML-KEKPKEOLSA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 2.0 |
|---|
| Bioactivities | 16.0 |
|---|
| Np Likeness Score | 0.11 |
|---|
| Records Key | ['DAGROCORAT', 'BDBM140009', 'DAGROCORAT', '3', 'DAGROCORAT'] |
|---|
| Records Name | ['DAGROCORAT', 'US8901310, Example 1', 'DAGROCORAT', '(4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(2-methylpyridin-3-yl)-7-(trifluoromethyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-2-carboxamide', 'DAGROCORAT'] |
|---|
| Withdrawn Flag | False |
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| Orphan | 0 |
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