UCSF

ZINC03831151

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 41 No

Popular Name: Montelukast Montelukast

Find On: PubMed — Wikipedia — Google

CAS Numbers: 151767-02-1 , 158966-92-8 , [151767-02-1]

Other Names:

(R-(E))-1-(((1-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid

(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-((((1R)-1-(3-((1E)-2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)met

ast

1-((((1R)-1-(3-((1E)-2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid

1-((((1R)-1-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid monosodium salt; Montelukast sodium; Montelukast sodium salt; Sodium 1-((((R)-m -((E)-2-(7-chloro-2-quinolyl)viny

151767-02-1 (sodium)

151767-02-1; D00529; Montelukast sodium (JAN/USAN); Singulair (TN)

158966-92-8

158966-92-8; Brondilat (TN); D08229; Montelukast (INN)

158966-92-8; C07482; Montelukast

2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

AC1NQXXW

Apxi toxin

BIDD:GT0394

Brondilat

Brondilat (TN)

C07482

C35H36ClNO3S

CHEBI:49756; CHEBI:6992

CHEBI:50730

CHEMBL787

CID5281040

CPD000469188; MONTELUKAST Na

CPD000469188; MONTELUKAST Na; SAM001246657

CPD000469188; MONTELUKAST SODIUM; SAM001246657

Cyclopropaneacetic acid, 1-((((1R)-1-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-

Cyclopropaneacetic acid, 1-(((1-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-, (R-(E))-

D08229

DAP000309

DB00471

HMS2089D07

HSDB 7582

INN)

INN); Montelukast Sodium (FDA

Kipres

L-706631

LS-173539

Lukasm

MFCD00931431

MK 0476

MK-0476

MK-476

Montair

Montair; Singulair; Singular

Montelukast (BAN

Montelukast (INN)

Montelukast Sodium

Montelukast Sodium (FDA

Montelukast [INN:BAN]

montelukast(1-)

Singulair

Singular

sodium 1-(((1-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropylacetate

UNII-MHM278SD3E

USAN)

USAN); Montelukast (BAN

{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.89 0.56 -56.72 1 4 -1 73 585.189 12 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 8.20e-06 g/l DrugBank-approved
Indications antiallergic, antiasthmatic KeyOrganics Bioactives
UniProt Database Links CLTR1_HUMAN ChEBI
PUBCHEM_PATENT_ID EP0480717A1; EP0480717B1; EP0737186A1; EP0737186B1; EP0805808A1; US5270324; US5523477; US5565473; US5614632; US5856322 IBM Patent Data
Patent Database Links EP1229034; EP1671972; EP1693368; EP1707216; EP1712220; EP1760077; EP1769797; EP1776982; EP1783117; EP1803457; EP1818057; EP1886997; EP1886998; EP1894559; EP1974739; EP1988079; US2004102496; US2004261190; US2005059686; US2005080003; US2005107426; US2005182 ChEBI
Patent Database Links EP1818057; EP1988079; US2005101540; US2005187243; US2005187244; US2005187245; US2005256156; US2005272768; US2007184108; US2007213365; US2007249695; WO2005074935; WO2005075427; WO2005105751; WO2006008751; WO2006021974; WO2006054317; WO2007092031; WO2007112 ChEBI
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP06641m; 1 Sodium NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP06641m; SALT: 1 Sodium NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.30 Binding ≤ 10μM
CLTR2-1-E Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.31 Binding ≤ 10μM
CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 72 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 0.43 0.32 Binding ≤ 1μM
CLTR2_HUMAN Q9NS75 Cysteinyl Leukotriene Receptor 2, Human 0.43 0.32 Binding ≤ 1μM
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 0.43 0.32 Binding ≤ 10μM
CLTR2_HUMAN Q9NS75 Cysteinyl Leukotriene Receptor 2, Human 0.43 0.32 Binding ≤ 10μM
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 72 0.24 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Leukotriene receptors

Analogs ( Draw Identity 99% 90% 80% 70% )