Bioactive Compound Details

BioIDbio2967
NameTUROFEXORATE ISOPROPYL
ChEMBL IDCHEMBL454138
Molecular FormulaC25H24F2N2O3
Molecular Weight438.47
Molecular Weight (Monoisotopic)438.1755
TypeSmall molecule
Max PhasePhase 2
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsFXR-450|TUROFEXORATE D'ISOPROPYLE|TUROFEXORATE ISOPROPYL|TUROFEXORATO DE ISOPROPILO|WAY-362450|XL-335|XL335|turofexorate isopropyl
SmilesCC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21
InchiInChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
Inchi KeyINASOKQDNHHMRE-UHFFFAOYSA-N
Molecular SpeciesNEUTRAL
Targets43.0
Bioactivities169.0
Np Likeness Score-0.6
Records Key['1, WAY-362450', '6m XL-335, WAY-362450, FXR-450', 'FXR-450', 'TUROFEXORATE ISOPROPYL', 'SID137275949', 'Turofexorate Isopropyl (XL335)', 'WAY-362450', '1, FXR-450', 'FXR-450, WAY-362450', 'WAY-362450', 'TUROFEXORATE ISOPROPYL (XL335)', 'TUROFEXORATE ISOPROPYL', 'Turofexorate Isopropyl (XL335)', 'Turofexorate Isopropyl (XL335)', 'EUB0000573a', 'EUB0000573a']
Records Name['3-(3,4-Difluoro-benzoyl)-1,1-dimethyl-1,2,3,6-tetrahydro-azepino[4,5-b]indole-5-carboxylic acid isopropyl ester', 'isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate', 'isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate', 'TUROFEXORATE ISOPROPYL', 'SID137275949', 'Turofexorate Isopropyl (XL335)', 'isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate', 'isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate', 'isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate', 'isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate', 'TUROFEXORATE ISOPROPYL (XL335)', 'TUROFEXORATE ISOPROPYL', 'Turofexorate Isopropyl (XL335)', 'Turofexorate Isopropyl (XL335)', 'xl335', 'xl335']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure