| BioID | bio3314 |
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| Name | ROLAPITANT HYDROCHLORIDE |
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| ChEMBL ID | CHEMBL3707330 |
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| Molecular Formula | C25H29ClF6N2O3 |
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| Molecular Weight | 554.96 |
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| Molecular Weight (Monoisotopic) | 500.1898 |
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| 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) |
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| Synonyms | ROLAPITANT HCL H20|ROLAPITANT HYDROCHLORIDE|ROLAPITANT HYDROCHLORIDE MONOHYDRATE|SCH-619734|SCH619734|VARUBI|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.Cl.O |
|---|
| Inchi | InChI=1S/C25H26F6N2O2.ClH.H2O/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);1H;1H2/t16-,22-,23-;;/m1../s1 |
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| Inchi Key | GZQWMYVDLCUBQX-WVZIYJGPSA-N |
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| Molecular Species | NEUTRAL |
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| Targets | None |
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| Bioactivities | None |
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| Np Likeness Score | -0.1 |
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| Records Key | ['ROLAPITANT HYDROCHLORIDE', 'ROLAPITANT HYDROCHLORIDE', 'ROLAPITANT HYDROCHLORIDE', 'ROLAPITANT HYDROCHLORIDE'] |
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| Records Name | ['ROLAPITANT HYDROCHLORIDE', 'ROLAPITANT HYDROCHLORIDE', 'ROLAPITANT HYDROCHLORIDE', 'ROLAPITANT HYDROCHLORIDE'] |
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| Withdrawn Flag | False |
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| Orphan | 0 |
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