| BioID | bio3119 |
|---|
| Name | CENICRIVIROC MESYLATE |
|---|
| ChEMBL ID | CHEMBL2105686 |
|---|
| Molecular Formula | C42H56N4O7S2 |
|---|
| Molecular Weight | 793.06 |
|---|
| Molecular Weight (Monoisotopic) | 696.3709 |
|---|
| Type | Small molecule |
|---|
| Max Phase | Phase 1 |
|---|
| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | CENICRIVIROC MESILATE|CENICRIVIROC MESYLATE|TAK-652|TBR-652 |
|---|
| Smiles | CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1.CS(=O)(=O)O |
|---|
| Inchi | InChI=1S/C41H52N4O4S.CH4O3S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2;1-5(2,3)4/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46);1H3,(H,2,3,4)/b34-26+;/t50-;/m0./s1 |
|---|
| Inchi Key | IXPBPUPDRDCRSY-YLZLUMLXSA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 10.0 |
|---|
| Bioactivities | 50.0 |
|---|
| Np Likeness Score | -0.84 |
|---|
| Records Key | ['TAK-652', 'CENICRIVIROC MESYLATE', '(S)-(-)-5b', 'CENICRIVIROC MESYLATE'] |
|---|
| Records Name | ['TAK-652', 'CENICRIVIROC MESYLATE', '(S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-isobutyl-N-(4-{[(1-propyl-1H-imidazol-5-yl)methyl]sulfinyl}phenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide methane sulfonic acid', 'CENICRIVIROC MESYLATE'] |
|---|
| Withdrawn Flag | False |
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| Orphan | 0 |
|---|
