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montelukast(1-)

PropertiesImage
MNX_IDMNXM1368461 Image of MNXM1368461
referencechebi:49165
formulaC35H35ClNO3S
global charge-1
mol weight585.189
InChIKeyUCHDWCPVSPXUMX-TZIWLTJVSA-M
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)/p-1/b15-10+/t32-/m1/s1
SMILESCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM1368461
SMILES (mnx)[CH3:1][C:34]([CH3:2])([c:30]1[cH:9][cH:4][cH:3][cH:7][c:25]1[CH2:13][CH2:17][C@H:32]([c:27]1[cH:8][cH:5][cH:6][c:24](/[CH:10]=[CH:15]/[c:29]2[cH:16][cH:12][c:26]3[cH:11][cH:14][c:28]([Cl:36])[cH:21][c:31]3[n:37]2)[cH:20]1)[S:41][CH2:23][C:35]1([CH2:22][C:33](=[O:38])[OH:39])[CH2:18][CH2:19]1)[OH:40]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)8
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:49165
chebi:49165
UCHDWCPVSPXUMX-TZIWLTJVSA-M 		montelukast(1-)
{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetate

seed.compound:cpd04655
seedM:cpd04655
kegg.compound:C07482
keggC:C07482
vmhM:mtk
vmhM:mtk
vmhmetabolite:mtk
vmhmetabolite:mtk
UCHDWCPVSPXUMX-TZIWLTJVSA-M
UCHDWCPVSPXUMX-TZIWLTJVSA-N 		Montelukast

kegg.drug:D08229
keggD:D08229
UCHDWCPVSPXUMX-TZIWLTJVSA-N 		Montelukast (INN)
Brondilat (TN)
hmdb:HMDB0014614
UCHDWCPVSPXUMX-TZIWLTJVSA-N 		Montelukast
(R-(e))-1-(((1-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetate
(R-(e))-1-(((1-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid
1-[[[(1 R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl] phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropaneacetate
1-[[[(1 R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl] phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropaneacetic acid
1-[[[(1 R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl] phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulphanyl]methyl]cyclopropaneacetate
1-[[[(1 R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl] phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulphanyl]methyl]cyclopropaneacetic acid
2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid
Brondilat
Cahill may roberts brand OF montelukast sodium
Merck brand OF montelukast sodium
Merck frosst brand OF montelukast sodium
Merck sharp and dohme brand OF montelukast sodium
Montelukast sodium
Singulair
Sodium 1-(((1-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropylacetate
montelukast

CHEBI:50730
chebi:50730
UCHDWCPVSPXUMX-TZIWLTJVSA-N 		montelukast
(R-(E))-1-(((1-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid
1-[[[(1 R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl] phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropaneacetic acid
MONTELUKAST
Montelukast
{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid

hmdb:HMDB14614
chebi:49756
chebi:6992
keggC:M_C07482
keggD:M_D08229
seedM:M_cpd04655
vmhM:M_mtk 		secondary/obsolete/fantasy identifier