| BioID | bio2425 |
|---|
| Name | LUPITIDINE |
|---|
| ChEMBL ID | CHEMBL69178 |
|---|
| Molecular Formula | C21H27N5O2S |
|---|
| Molecular Weight | 413.55 |
|---|
| Molecular Weight (Monoisotopic) | 413.1885 |
|---|
| Type | Small molecule |
|---|
| Max Phase | Unknown |
|---|
| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | CM-10|LUPITIDINA|LUPITIDINE |
|---|
| Smiles | Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=O)cn1 |
|---|
| Inchi | InChI=1S/C21H27N5O2S/c1-15-4-5-16(11-23-15)10-17-12-24-21(25-20(17)27)22-8-9-29-14-19-7-6-18(28-19)13-26(2)3/h4-7,11-12H,8-10,13-14H2,1-3H3,(H2,22,24,25,27) |
|---|
| Inchi Key | IKEHSFKMCULMKJ-UHFFFAOYSA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 5.0 |
|---|
| Bioactivities | 9.0 |
|---|
| Np Likeness Score | -1.26 |
|---|
| Records Key | ['112 (lupitidine)', '5', '5'] |
|---|
| Records Name | ['2-[2-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-ethylamino]-5-(6-methyl-pyridin-3-ylmethyl)-1H-pyrimidin-4-one', '2-[2-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-ethylamino]-5-(6-methyl-pyridin-3-ylmethyl)-1H-pyrimidin-4-one', '2-[2-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-ethylamino]-5-(6-methyl-pyridin-3-ylmethyl)-1H-pyrimidin-4-one'] |
|---|
| Withdrawn Flag | False |
|---|
| Orphan | 0 |
|---|
