| BioID | bio3211 |
|---|
| Name | ZAVEGEPANT |
|---|
| ChEMBL ID | CHEMBL2397415 |
|---|
| Molecular Formula | C36H46N8O3 |
|---|
| Molecular Weight | 638.82 |
|---|
| Molecular Weight (Monoisotopic) | 638.3693 |
|---|
| Type | Small molecule |
|---|
| Max Phase | Phase 4 |
|---|
| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | BHV-3500|BMS-742413|BMS-742413-01|VAZEGEPANT|ZAVEGEPANT |
|---|
| Smiles | Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12 |
|---|
| Inchi | InChI=1S/C36H46N8O3/c1-24-19-25(20-28-23-37-40-33(24)28)21-32(35(46)43-17-15-42(16-18-43)29-9-11-41(2)12-10-29)39-36(47)44-13-7-26(8-14-44)30-22-27-5-3-4-6-31(27)38-34(30)45/h3-6,19-20,22-23,26,29,32H,7-18,21H2,1-2H3,(H,37,40)(H,38,45)(H,39,47)/t32-/m1/s1 |
|---|
| Inchi Key | JJVAPHYEOZSKJZ-JGCGQSQUSA-N |
|---|
| Molecular Species | BASE |
|---|
| Targets | 19.0 |
|---|
| Bioactivities | 50.0 |
|---|
| Np Likeness Score | -1.11 |
|---|
| Records Key | ['3, BMS-742413', 'ZAVEGEPANT', 'ZAVEGEPANT'] |
|---|
| Records Name | ['(R)-N-(3-(7-methyl-1H-indazol-5-yl)-1-(4-(1-methylpiperidin-4-yl)piperazin-1-yl)-1-oxopropan-2-yl)-4-(2-oxo-1,2-dihydroquinolin-3-yl)piperidine-1-carboxamide', 'ZAVEGEPANT', 'ZAVEGEPANT'] |
|---|
| Withdrawn Flag | False |
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| Orphan | 0 |
|---|
