Bioactive Compound Details

BioIDbio197084
NameNone
ChEMBL IDCHEMBL277239
Molecular FormulaC21H23NO5S
Molecular Weight401.48
Molecular Weight (Monoisotopic)401.1297
TypeSmall molecule
Max Phase--
Target IDTar81
Target NameNone
Synonyms2-Demethylthiocolchicine
SmilesCOc1cc2c(c(OC)c1O)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InchiInChI=1S/C21H23NO5S/c1-11(23)22-15-7-5-12-9-17(26-2)20(25)21(27-3)19(12)13-6-8-18(28-4)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1
Inchi KeyOMQLBXIHBJAOIO-HNNXBMFYSA-N
Molecular SpeciesNEUTRAL
Targets19.0
Bioactivities25.0
Np Likeness Score0.93
Records Key['79', '9', '1', '4c', '21', '3', '11']
Records Name['N-(2-Hydroxy-1,3-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide', 'N-((S)-2-Hydroxy-1,3-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide', 'N-(2-Hydroxy-1,3-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide', 'N-((S)-2-hydroxy-1,3-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide', 'N-(2-Hydroxy-1,3-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide', 'N-((S)-2-Hydroxy-1,3-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide', '2-demethylthiocolchicine']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure