Bioactive Compound Details

BioIDbio2212
NameNone
ChEMBL IDCHEMBL495438
Molecular FormulaC21H28O7S
Molecular Weight424.52
Molecular Weight (Monoisotopic)424.1556
TypeSmall molecule
Max Phase--
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
Synonyms9-Benzenesulfonyl-Dha
SmilesC[C@@H]1CC[C@@H]2[C@]34OO[C@@](C)(CC[C@@H]13)O[C@H]4O[C@@H](O)[C@]2(C)S(=O)(=O)c1ccccc1
InchiInChI=1S/C21H28O7S/c1-13-9-10-16-20(3,29(23,24)14-7-5-4-6-8-14)17(22)25-18-21(16)15(13)11-12-19(2,26-18)27-28-21/h4-8,13,15-18,22H,9-12H2,1-3H3/t13-,15+,16+,17-,18-,19+,20-,21-/m1/s1
Inchi KeySHHUIHYJSPYMEU-WJAWIKDZSA-N
Molecular SpeciesNEUTRAL
Targets1.0
Bioactivities1.0
Np Likeness Score2.1
Records Key['10a']
Records Name['9-benzenesulfonyl-DHA']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure