Bioactive Compound Details

BioIDbio3322
NameRUPATADINE
ChEMBL IDCHEMBL91397
Molecular FormulaC26H26ClN3
Molecular Weight415.97
Molecular Weight (Monoisotopic)415.1815
TypeSmall molecule
Max PhasePhase 4
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsRUPATADINA|RUPATADINE|UR-12592
SmilesCc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InchiInChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3
Inchi KeyWUZYKBABMWJHDL-UHFFFAOYSA-N
Molecular SpeciesNEUTRAL
Targets11.0
Bioactivities31.0
Np Likeness Score-0.71
Records Key['19', '2', '75 (Rupatidine, UR-12592)', 'Rupatadine fumarate脢', 'Rupatadine Fumarate', 'RUPATADINE', 'RUPATADINE FUMARATE', 'RUPATADINE', 'Rupatadine', 'RUPATADINE', 'Rupatadine', 'Rupatadine fumarate脗', '1', 'Rupatadine Fumarate', 'Rupatadine Fumarate']
Records Name['8-Chloro-11-[1-(5-methyl-pyridin-3-ylmethyl)-piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', 'Rupatadine', '8-Chloro-11-[1-(5-methyl-pyridin-3-ylmethyl)-piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', 'Rupatadine fumarate脢', 'Rupatadine Fumarate', 'RUPATADINE', 'RUPATADINE FUMARATE', 'RUPATADINE', 'Rupatadine', 'RUPATADINE', 'Rupatadine', 'Rupatadine fumarate脗', 'Rupatadine', 'Rupatadine Fumarate', 'Rupatadine Fumarate']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure