Bioactive Compound Details
| BioID | bio2015 |
|---|---|
| Name | 9-N-BUTYLMANZAMINE A |
| ChEMBL ID | CHEMBL592429 |
| 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 | CCCCn1c2ccccc2c2ccnc(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/c1-2-3-24-44-35-18-12-11-17-31(35)32-19-22-41-36(37(32)44)33-28-40(45)21-13-7-4-5-8-14-23-42-26-20-34(33)39(29-42)27-30-16-10-6-9-15-25-43(30)38(39)40/h4,7,10-12,16-19,22,28,30,34,38,45H,2-3,5-6,8-9,13-15,20-21,23-27,29H2,1H3/b7-4-,16-10-/t30-,34-,38+,39-,40-/m0/s1 |
| Inchi Key | IBJNOMORYJAHAC-OXLPRPDYSA-N |
| Molecular Species | BASE |
| Targets | 7.0 |
| Bioactivities | 10.0 |
| Np Likeness Score | 1.65 |
| Records Key | ['6d'] |
| Records Name | ['9-N-butylmanzamine A'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
