| BioID | bio2022 |
|---|
| Name | ROXIFIBAN |
|---|
| ChEMBL ID | CHEMBL18301 |
|---|
| Molecular Formula | C21H29N5O6 |
|---|
| Molecular Weight | 447.49 |
|---|
| Molecular Weight (Monoisotopic) | 447.2118 |
|---|
| Type | Small molecule |
|---|
| Max Phase | Unknown |
|---|
| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | DMP-754|ROXIFIBAN |
|---|
| Smiles | CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)OC |
|---|
| Inchi | InChI=1S/C21H29N5O6/c1-3-4-9-31-21(29)25-17(20(28)30-2)12-24-18(27)11-15-10-16(26-32-15)13-5-7-14(8-6-13)19(22)23/h5-8,15,17H,3-4,9-12H2,1-2H3,(H3,22,23)(H,24,27)(H,25,29)/t15-,17+/m1/s1 |
|---|
| Inchi Key | IRAXRQFCCSHQDX-WBVHZDCISA-N |
|---|
| Molecular Species | BASE |
|---|
| Targets | 3.0 |
|---|
| Bioactivities | 11.0 |
|---|
| Np Likeness Score | -0.48 |
|---|
| Records Key | ['DMP-754 roxifiban', '2 DMP-754', 'DMP-754 roxifiban'] |
|---|
| Records Name | ['(S)-2-Butoxycarbonylamino-3-{2-[(R)-3-(4-carbamimidoyl-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetylamino}-propionic acid methyl ester', '(S)-2-Butoxycarbonylamino-3-{2-[(R)-3-(4-carbamimidoyl-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetylamino}-propionic acid methyl ester', '2-Butoxycarbonylamino-3-{2-[3-(4-carbamimidoyl-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetylamino}-propionic acid methyl ester (DMP 754(roxifiban))'] |
|---|
| Withdrawn Flag | False |
|---|
| Orphan | 0 |
|---|
