Bioactive Compound Details

BioIDbio1950
NameTOLVAPTAN
ChEMBL IDCHEMBL344159
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95
Molecular Weight (Monoisotopic)448.1554
TypeSmall molecule
Max PhasePhase 4
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsJYNARQUE|Jinarc|OPC-41061|OPC-41061(TOLVAPTAN)|SAMSCA|TOLVAPTAN
SmilesCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1
InchiInChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)
Inchi KeyGYHCTFXIZSNGJT-UHFFFAOYSA-N
Molecular SpeciesNEUTRAL
Targets100.0
Bioactivities267.0
Np Likeness Score-1.43
Records Key['4', 'TOLVAPTAN', 'SID124894207', 'Tolvaptan', 'Tolvaptan脢', 'TOLVAPTAN (OPC-41061)', 'Tolvaptan', 'SID144206807', 'Tolvaptan', 'TOLVAPTAN', 'Tolvaptan脗', 'Tolvaptan (OPC-41061)', 'Tolvaptan (OPC-41061)', 'TOLVAPTAN', 'TOLVAPTAN', 'COVC-3356743152', 'TOLVAPTAN', 'Tolvaptan', 'EUB0000413a', 'TVP; 1', '8', 'Tolvaptan (OPC-41061)', 'EUB0000413a', '1; TVP', 'EUB0000413a', 'tolvaptan', 'EUB0000413a', 'EUB0000413a', 'TOLVAPTAN', 'EUB0000413a']
Records Name['N-[4-(7-Chloro-5-hydroxy-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-3-methyl-phenyl]-2-methyl-benzamide', 'TOLVAPTAN', 'SID124894207', 'Tolvaptan', 'Tolvaptan脢', 'TOLVAPTAN (OPC-41061)', 'Tolvaptan', 'SID144206807', 'Tolvaptan', 'TOLVAPTAN', 'Tolvaptan脗', 'Tolvaptan (OPC-41061)', 'Tolvaptan (OPC-41061)', 'TOLVAPTAN', 'TOLVAPTAN', 'TOLVAPTAN', 'TOLVAPTAN', 'Tolvaptan', 'TOLVAPTAN', 'N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methyl-phenyl]-2-methyl-benzamide', 'Tolvaptan', 'Tolvaptan (OPC-41061)', 'TOLVAPTAN', 'Tolvaptan', 'TOLVAPTAN', 'tolvaptan', 'TOLVAPTAN', 'TOLVAPTAN', 'TOLVAPTAN', 'TOLVAPTAN']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure