| BioID | bio199300 |
|---|
| Name | 7-HYDROXY-2-OXO-2-ISOTHIOCHROMAN-3(+)-CARBOXYLIC ACID-{1-[4-(3-HYDROXYPHENYL)-(3R,4R)-TRANS-DIMETHYL-PIPERIDINYLMETHYL]-(2S)-METHYLPROPYL}AMIDE (DIASTEREOMERIC MIX) |
|---|
| ChEMBL ID | CHEMBL1083372 |
|---|
| Molecular Formula | C28H38N2O4S |
|---|
| Molecular Weight | 498.69 |
|---|
| Molecular Weight (Monoisotopic) | 498.2552 |
|---|
| Type | Small molecule |
|---|
| Max Phase | -- |
|---|
| Target ID | Tar81 |
|---|
| Target Name | None |
|---|
| Synonyms | None |
|---|
| Smiles | CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[S+]1[O-] |
|---|
| Inchi | InChI=1S/C28H38N2O4S/c1-18(2)25(29-27(33)26-13-20-8-9-24(32)12-21(20)17-35(26)34)16-30-11-10-28(4,19(3)15-30)22-6-5-7-23(31)14-22/h5-9,12,14,18-19,25-26,31-32H,10-11,13,15-17H2,1-4H3,(H,29,33)/t19-,25+,26+,28+,35?/m0/s1 |
|---|
| Inchi Key | UDCUABBHLILTLQ-CPTSUUKUSA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 4.0 |
|---|
| Bioactivities | 22.0 |
|---|
| Np Likeness Score | 0.47 |
|---|
| Records Key | ['10a, diastereomer a', '10b, diastereomer b'] |
|---|
| Records Name | ['7-Hydroxy-2-oxo-2-isothiochroman-3(+)-carboxylic Acid-{1-[4-(3-hydroxyphenyl)-(3R,4R)-trans-dimethyl-piperidinylmethyl]-(2S)-methylpropyl}amide', '7-Hydroxy-2-oxo-2-isothiochroman-3(+)-carboxylic acid-{1-[4-(3-hydroxyphenyl)-(3R,4R)-trans-dimethyl-piperidinylmethyl]-(2S)-methylpropyl}amide'] |
|---|
| Withdrawn Flag | False |
|---|
| Orphan | -1 |
|---|
