| BioID | bio4178 |
|---|
| Name | SAMPATRILAT |
|---|
| ChEMBL ID | CHEMBL42583 |
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| Molecular Formula | C26H40N4O9S |
|---|
| Molecular Weight | 584.69 |
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| Molecular Weight (Monoisotopic) | 584.2516 |
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| Type | Small molecule |
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| Max Phase | Phase 2 |
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| Target ID | Tar3 |
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| Target Name | Prolyl endopeptidase FAP (FAP) |
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| Synonyms | SAMPATRILAT|SAMPATRILATE|UK-81,252|UK-81252 |
|---|
| Smiles | CS(=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O |
|---|
| Inchi | InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)/t18-,20-,21-/m0/s1 |
|---|
| Inchi Key | LPUDGHQMOAHMMF-JBACZVJFSA-N |
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| Molecular Species | ZWITTERION |
|---|
| Targets | 6.0 |
|---|
| Bioactivities | 9.0 |
|---|
| Np Likeness Score | 0.14 |
|---|
| Records Key | ['3', 'Sampatrilat', '2', 'SAMPATRILAT', 'Sampatrilat'] |
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| Records Name | ['(S)-2-[((S)-6-Amino-2-methanesulfonylamino-hexanoylamino)-methyl]-3-{1-[(S)-1-carboxy-2-(4-hydroxy-phenyl)-ethylcarbamoyl]-cyclopentyl}-propionic acid', '(S)-2-[((S)-6-Amino-2-methanesulfonylamino-hexanoylamino)-methyl]-3-{1-[(S)-1-carboxy-2-(4-hydroxy-phenyl)-ethylcarbamoyl]-cyclopentyl}-propionic acid', 'Sampatrilat', 'SAMPATRILAT', '(S,S,S)-N-{1-[2-carboxy-3-(N-mesyllysylamino)propyl]-1-cyclopentylcarbonyl}tyrosine'] |
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| Withdrawn Flag | False |
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| Orphan | 0 |
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