| BioID | bio1958 |
|---|
| Name | IFETROBAN |
|---|
| ChEMBL ID | CHEMBL3301673 |
|---|
| Molecular Formula | C25H32N2O5 |
|---|
| Molecular Weight | 440.54 |
|---|
| Molecular Weight (Monoisotopic) | 440.2311 |
|---|
| Type | Small molecule |
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| Max Phase | Phase 2 |
|---|
| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | BMS-180291|IFETROBAN |
|---|
| Smiles | CCCCCNC(=O)c1coc([C@H]2[C@@H](Cc3ccccc3CCC(=O)O)[C@@H]3CC[C@H]2O3)n1 |
|---|
| Inchi | InChI=1S/C25H32N2O5/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29)/t18-,20-,21+,23-/m0/s1 |
|---|
| Inchi Key | BBPRUNPUJIUXSE-DXKRWKNPSA-N |
|---|
| Molecular Species | ACID |
|---|
| Targets | 8.0 |
|---|
| Bioactivities | 26.0 |
|---|
| Np Likeness Score | 0.21 |
|---|
| Records Key | ['BMS-180291', 'Ifetroban', 'Ifetroban', 'IFETROBAN', 'Ifetroban', 'IFETROBAN'] |
|---|
| Records Name | ['3-{2-[3-(4-Pentylcarbamoyl-oxazol-2-yl)-7-oxa-bicyclo[2.2.1]hept-2-ylmethyl]-phenyl}-propionic acid', 'Ifetroban', 'Ifetroban', 'IFETROBAN', 'Ifetroban', 'IFETROBAN'] |
|---|
| Withdrawn Flag | False |
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| Orphan | 0 |
|---|
