Bioactive Compound Details
| BioID | bio2187 |
|---|---|
| Name | MEBOLAZINE |
| ChEMBL ID | CHEMBL2104416 |
| Molecular Formula | C42H68N2O2 |
| Molecular Weight | 633.02 |
| Molecular Weight (Monoisotopic) | 632.5281 |
| Type | Small molecule |
| Max Phase | Phase 2 |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | DIMETHAZINE|DYMETHAZINE|MEBOLAZINA|MEBOLAZINE|ROXILON |
| Smiles | C[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)C/C1=N\N=C1/C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@@]2(C)C[C@H]1C |
| Inchi | InChI=1S/C42H68N2O2/c1-25-23-37(3)27(9-11-29-31(37)13-17-39(5)33(29)15-19-41(39,7)45)21-35(25)43-44-36-22-28-10-12-30-32(38(28,4)24-26(36)2)14-18-40(6)34(30)16-20-42(40,8)46/h25-34,45-46H,9-24H2,1-8H3/b43-35+,44-36+/t25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,37+,38+,39+,40+,41+,42+/m1/s1 |
| Inchi Key | POPWFGNRCCUJGU-RSSVFQIBSA-N |
| Molecular Species | NEUTRAL |
| Targets | None |
| Bioactivities | None |
| Np Likeness Score | 0.92 |
| Records Key | ['MEBOLAZINE'] |
| Records Name | ['MEBOLAZINE'] |
| Withdrawn Flag | False |
| Orphan | 0 |
Molecular Structure
