Bioactive Compound Details
| BioID | bio2466 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL592630 |
| Molecular Formula | C48H68N4O |
| Molecular Weight | 717.1 |
| Molecular Weight (Monoisotopic) | 716.5393 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | 9-N-Dodecylmanzamine A |
| Smiles | CCCCCCCCCCCCn1c2ccccc2c2ccnc(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)c21 |
| Inchi | InChI=1S/C48H68N4O/c1-2-3-4-5-6-7-8-10-15-23-33-52-43-26-19-18-25-39(43)40-27-30-49-44(45(40)52)41-36-48(53)29-20-13-9-11-14-21-31-50-34-28-42(41)47(37-50)35-38-24-17-12-16-22-32-51(38)46(47)48/h9,13,17-19,24-27,30,36,38,42,46,53H,2-8,10-12,14-16,20-23,28-29,31-35,37H2,1H3/b13-9-,24-17-/t38-,42-,46+,47-,48-/m0/s1 |
| Inchi Key | WIYFJFLZUGXVDD-FHCPEFIXSA-N |
| Molecular Species | BASE |
| Targets | 7.0 |
| Bioactivities | 11.0 |
| Np Likeness Score | 1.44 |
| Records Key | ['6h', '7', '13'] |
| Records Name | ['9-N-dodecylmanzamine A', '9-N-dodecylmanzamine A', '9-N-dodecylmanzamine A'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
