| BioID | bio2472 |
|---|
| Name | SAMIXOGREL |
|---|
| ChEMBL ID | CHEMBL277689 |
|---|
| Molecular Formula | C25H25ClN2O4S |
|---|
| Molecular Weight | 485.01 |
|---|
| Molecular Weight (Monoisotopic) | 484.1224 |
|---|
| Type | Small molecule |
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| Max Phase | Phase 2 |
|---|
| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | SAMIXOGREL |
|---|
| Smiles | O=C(O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1 |
|---|
| Inchi | InChI=1S/C25H25ClN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-5,7-14,16,18,28H,1-2,6,15,17H2,(H,29,30)/b24-5+ |
|---|
| Inchi Key | LGHLGTHRJNIRCA-ZXKDJJQISA-N |
|---|
| Molecular Species | ACID |
|---|
| Targets | 3.0 |
|---|
| Bioactivities | 8.0 |
|---|
| Np Likeness Score | -0.73 |
|---|
| Records Key | ['5 (Samixogrel)', '104 (Samixogrel)', '36', 'SAMIXOGREL'] |
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| Records Name | ['(E)-6-{4-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-phenyl}-6-pyridin-3-yl-hex-5-enoic acid', '(E)-6-{4-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-phenyl}-6-pyridin-3-yl-hex-5-enoic acid', '(E)-6-{4-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-phenyl}-6-pyridin-3-yl-hex-5-enoic acid', 'SAMIXOGREL'] |
|---|
| Withdrawn Flag | False |
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| Orphan | 0 |
|---|
