Bioactive Compound Details
| BioID | bio3021 |
|---|---|
| Name | RIMEGEPANT SULFATE |
| ChEMBL ID | CHEMBL2364629 |
| Molecular Formula | C56H64F4N12O13S |
| Molecular Weight | 1221.26 |
| Molecular Weight (Monoisotopic) | 534.2191 |
| Type | Small molecule |
| Max Phase | Phase 4 |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | NURTEC ODT|RIMEGEPANT SULFATE|Vydura |
| Smiles | N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F.N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F.O.O.O.O=S(=O)(O)O |
| Inchi | InChI=1S/2C28H28F2N6O3.H2O4S.3H2O/c2*29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37;1-5(2,3)4;;;/h2*1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37);(H2,1,2,3,4);3*1H2/t2*18-,22+,24-;;;;/m00..../s1 |
| Inchi Key | SOGUOEZRYKUOHR-CQZKMDJHSA-N |
| Molecular Species | BASE |
| Targets | None |
| Bioactivities | None |
| Np Likeness Score | -0.67 |
| Records Key | ['RIMEGEPANT SULFATE', 'RIMEGEPANT SULFATE', 'RIMEGEPANT SULFATE'] |
| Records Name | ['RIMEGEPANT SULFATE', 'RIMEGEPANT SULFATE', 'RIMEGEPANT SULFATE'] |
| Withdrawn Flag | False |
| Orphan | 0 |
Molecular Structure
