Bioactive Compound Details

BioIDbio3328
NameSITAXENTAN SODIUM
ChEMBL IDCHEMBL2105740
Molecular FormulaC18H14ClN2NaO6S2
Molecular Weight476.9
Molecular Weight (Monoisotopic)454.006
TypeSmall molecule
Max PhasePhase 4
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsSITAXENTAN SODIUM|SITAXSENTAN SODIUM SALT|TBC-11251 SODIUM|TBC-11251NA|TBC-11251Z|Thelin
SmilesCc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl)OCO2.[Na+]
InchiInChI=1S/C18H14ClN2O6S2.Na/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18;/h3-5,7H,6,8H2,1-2H3;/q-1;+1
Inchi KeyMDTNUYUCUYPIHE-UHFFFAOYSA-N
Molecular SpeciesNEUTRAL
Targets3.0
Bioactivities6.0
Np Likeness Score-1.45
Records Key['SITAXENTAN SODIUM', 'SITAXENTAN SODIUM', 'Sitaxsentan (sodium)', 'SITAXSENTAN (SODIUM)', 'SITAXENTAN SODIUM', 'SITAXENTAN SODIUM', 'Sitaxsentan (sodium)', 'Sitaxsentan (sodium)', 'SITAXENTAN SODIUM']
Records Name['SITAXENTAN SODIUM', 'SITAXENTAN SODIUM', 'Sitaxsentan (sodium)', 'SITAXSENTAN (SODIUM)', 'SITAXENTAN SODIUM', 'SITAXENTAN SODIUM', 'Sitaxsentan (sodium)', 'Sitaxsentan (sodium)', 'SITAXENTAN SODIUM']
Withdrawn FlagTrue
Orphan0

Molecular Structure

2D Molecular Structure