Bioactive Compound Details

BioIDbio2611
NameMONTELUKAST
ChEMBL IDCHEMBL787
Molecular FormulaC35H36ClNO3S
Molecular Weight586.2
Molecular Weight (Monoisotopic)585.2104
TypeSmall molecule
Max PhasePhase 4
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsBRONDILAT|MK-476|MONTELUKAST|Montelukast|SINGULAIR
SmilesCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InchiInChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1
Inchi KeyUCHDWCPVSPXUMX-TZIWLTJVSA-N
Molecular SpeciesACID
Targets146.0
Bioactivities465.0
Np Likeness Score-0.21
Records Key['40(MK-476)', '2', 'MONTELUKAST', '225', '1 (Singulair)', '9', 'Montelukast', 'montelukast', '141, montelukast', 'montelukast', 'Montelukast', 'montelukast', 'Montelukast', 'MONTELUKAST', 'Montelukast', 'C, montelukast', 'Montelukast', 'MONTELUKAST', 'Montelukast', 'Montelukast', 'montelukast', '41', 'montelukast', 'Montelukast', 'Montelukast', '1', 'Montelukast', 'MONTELUKAST', 'Montelukast (Cingulair)', '59; MK-476', 'Montelukast', '1', 'MONTELUKAST', '3546', 'Montelukast', 'Montelukast', 'MONTELUKAST SODIUM', 'montelukast', 'MONTELUKAST SODIUM', 'MONTELUKAST SODIUM', 'Montelukast', 'COVC-1752582497', 'Montelukast', 'montelukast', 'Montelukast', 'Montelukast', 'BA1000247']
Records Name['(1-{(R)-1-{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanylmethyl}-cyclopropyl)-acetic acid', '(1-{1-{3-[2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanylmethyl}-cyclopropyl)-acetic acid (MK-0476)', 'Montelukast', 'Montelukast', '(1-{(R)-1-{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanylmethyl}-cyclopropyl)-acetic acid', '(1-{(R)-1-{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanylmethyl}-cyclopropyl)-acetic acid', 'Montelukast', 'montelukast', '(R)-2-(1-((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetic acid', 'montelukast', 'Montelukast', 'montelukast', 'Montelukast', 'MONTELUKAST', 'Montelukast', '[1-(1-{3-[2-(7-chloroquinolin-2-yl)-vinyl]-phenyl}-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanylmethyl)-cyclopropyl]-acetic acid', 'Montelukast', 'MONTELUKAST', 'Montelukast', 'Montelukast', 'montelukast', 'Montelukast', 'montelukast', 'Montelukast', 'Montelukast', '(1-{(R)-1-{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanylmethyl}-cyclopropyl)-acetic acid', 'Montelukast', 'MONTELUKAST', 'Montelukast (cingulair)', 'Montelukast', 'Montelukast', 'Montelukast', 'MONTELUKAST', None, 'Montelukast', 'Montelukast', 'MONTELUKAST SODIUM', 'montelukast', 'MONTELUKAST SODIUM', 'MONTELUKAST SODIUM', 'Montelukast', 'MONTELUKAST', 'Montelukast', 'montelukast', 'Montelukast', 'Montelukast', 'MONTELUKAST']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure