Bioactive Compound Details
| BioID | bio3190 |
|---|---|
| Name | SIMPINICLINE CITRATE |
| ChEMBL ID | CHEMBL4594377 |
| Molecular Formula | C16H21N3O7 |
| Molecular Weight | 367.36 |
| Molecular Weight (Monoisotopic) | 175.1109 |
| Type | Small molecule |
| Max Phase | Phase 1 |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | OC-02 CITRATE|OC-02-cit|SIMPINICLINE CITRATE|TC-6499-221 |
| Smiles | C(=C/[C@H]1CCNC1)\c1cncnc1.O=C(O)CC(O)(CC(=O)O)C(=O)O |
| Inchi | InChI=1S/C10H13N3.C6H8O7/c1(9-3-4-11-5-9)2-10-6-12-8-13-7-10;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-2,6-9,11H,3-5H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b2-1+;/t9-;/m0./s1 |
| Inchi Key | HVGZXVVUVQKTSC-OUCPDFHMSA-N |
| Molecular Species | BASE |
| Targets | None |
| Bioactivities | None |
| Np Likeness Score | -0.05 |
| Records Key | ['SIMPINICLINE CITRATE'] |
| Records Name | ['SIMPINICLINE CITRATE'] |
| Withdrawn Flag | False |
| Orphan | 0 |
Molecular Structure
