| BioID | bio2442 |
|---|
| Name | XEMILOFIBAN |
|---|
| ChEMBL ID | CHEMBL76098 |
|---|
| Molecular Formula | C18H22N4O4 |
|---|
| Molecular Weight | 358.4 |
|---|
| Molecular Weight (Monoisotopic) | 358.1641 |
|---|
| Type | Small molecule |
|---|
| Max Phase | Unknown |
|---|
| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | SC-54684|SC54684|XEMILOFIBAN |
|---|
| Smiles | C#C[C@H](CC(=O)OCC)NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1 |
|---|
| Inchi | InChI=1S/C18H22N4O4/c1-3-13(11-17(25)26-4-2)21-15(23)9-10-16(24)22-14-7-5-12(6-8-14)18(19)20/h1,5-8,13H,4,9-11H2,2H3,(H3,19,20)(H,21,23)(H,22,24)/t13-/m1/s1 |
|---|
| Inchi Key | ZHCINJQZDFCSEL-CYBMUJFWSA-N |
|---|
| Molecular Species | BASE |
|---|
| Targets | 5.0 |
|---|
| Bioactivities | 21.0 |
|---|
| Np Likeness Score | -0.52 |
|---|
| Records Key | ['Xemilofiban', '56e', '2e', 'SC-54684A (Xemilofiban)', 'Xemilofiban (SC-54684)'] |
|---|
| Records Name | ['Xemilofiban', '3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-pent-4-ynoic acid ethyl ester', '(S)-3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-pent-4-ynoic acid ethyl ester', '3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-pent-4-ynoic acid ethyl ester (SC-54684A (Xemilofiban))', '(S)-3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-pent-4-ynoic acid ethyl ester'] |
|---|
| Withdrawn Flag | False |
|---|
| Orphan | 0 |
|---|
