| BioID | bio2977 |
|---|
| Name | ROLAPITANT |
|---|
| ChEMBL ID | CHEMBL3707331 |
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| Molecular Formula | C25H26F6N2O2 |
|---|
| Molecular Weight | 500.48 |
|---|
| Molecular Weight (Monoisotopic) | 500.1898 |
|---|
| Type | Small molecule |
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| Max Phase | Phase 4 |
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| Target ID | Tar12 |
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| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | ROLAPITANT|VARUBY |
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| Smiles | C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
|---|
| Inchi | InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1 |
|---|
| Inchi Key | FIVSJYGQAIEMOC-ZGNKEGEESA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 34.0 |
|---|
| Bioactivities | 1021.0 |
|---|
| Np Likeness Score | -0.1 |
|---|
| Records Key | ['ROLAPITANT', 'ROLAPITANT', 'ROLAPITANT', 'COVC-3907605422', 'rolapitant', 'Example 72a', 'rolapitant', 'EUB0000756a', 'EUB0000756a', 'EUB0000756a', 'EOS100639', 'EUB0000756a', 'EUB0000756a', 'EOS100639'] |
|---|
| Records Name | ['ROLAPITANT', 'ROLAPITANT', 'ROLAPITANT', 'ROLAPITANT', 'rolapitant', '(5S,8S)-8-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one', 'rolapitant', 'ROLAPITANT', 'ROLAPITANT', 'ROLAPITANT', 'rolapitant', 'ROLAPITANT', 'ROLAPITANT', 'rolapitant'] |
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| Withdrawn Flag | False |
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| Orphan | 0 |
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