Bioactive Compound Details
| BioID | bio2514 |
|---|---|
| Name | 9-N-ISOBUTYLMANZAMINE A |
| ChEMBL ID | CHEMBL578116 |
| Molecular Formula | C40H52N4O |
| Molecular Weight | 604.88 |
| Molecular Weight (Monoisotopic) | 604.4141 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | None |
| Smiles | CC(C)Cn1c2ccccc2c2ccnc(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/C40H52N4O/c1-29(2)27-44-35-17-11-10-16-31(35)32-18-21-41-36(37(32)44)33-26-40(45)20-12-6-3-4-7-13-22-42-24-19-34(33)39(28-42)25-30-15-9-5-8-14-23-43(30)38(39)40/h3,6,9-11,15-18,21,26,29-30,34,38,45H,4-5,7-8,12-14,19-20,22-25,27-28H2,1-2H3/b6-3-,15-9-/t30-,34-,38+,39-,40-/m0/s1 |
| Inchi Key | SNNODSZWAZYCAO-QPGYELFXSA-N |
| Molecular Species | BASE |
| Targets | 8.0 |
| Bioactivities | 25.0 |
| Np Likeness Score | 1.66 |
| Records Key | ['6e', '12'] |
| Records Name | ['9-N-isobutylmanzamine A', '9-N-isobutylmanzamine A'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
