Gemilukast - ≥99% , CAS No.1232861-58-3

CAS: 1232861-58-3 Cat. No.: G649956 Molecular Weight: 601.68 PubChem CID: 46830962
AVAILABLE TO ORDER
GRADE & PURITY ≥99%
Synonyms
4,4'-(4-fluoro-7-(2-(4-(4-(3-fluoro-2-methylphenyl)butoxy)phenyl)ethynyl)-2-methyl-1H-indole-1,3-diyl)dibutanoic acid | 4-[1-(3-carboxypropyl)-4-fluoro-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid | 42I6GGX6D
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
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Size
Status
Price
Qty
5mg
G649956-5mg
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$700.90
10mg
G649956-10mg
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$1,200.90
50mg
G649956-50mg
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$3,600.90
100mg
G649956-100mg
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$6,400.90
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Why this grade

≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

Gemilukast is an orally active and potent dual cysteinyl leukotriene 1 and 2 receptors (CysLT 1 and CysLT 2 ) antagonist, with IC 50 s of 1.7, 25 nM for human CysLT 1 and CysLT 2 , respectively.

In Vitro

Gemilukast is an orally active and potent dual cysteinyl leukotriene 1 and 2 receptors (CysLT 1 and CysLT 2 ) antagonist, with IC 50 s of 1.7, 25 nM for human CysLT 1 and CysLT 2 , respectively. Both Gemilukast (ONO-6950) and montelukast inhibit human CysLT 1 receptor-mediated calcium response with IC 50 values of 1.7 and 0.46 nM, respectively. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

Gemilukast at 0.03 to 10 mg/kg, p.o. dose-dependently attenuates LTC4-induced bronchoconstriction with almost complete inhibition at 3 mg/kg. The inhibitory effect of Gemilukast on LTC4-induced bronchoconstriction is significantly stronger than that of montelukast at the dose of 1 mg/kg or more. Gemilukast (0.03 to 1 mg/kg, p.o.) dose-dependently attenuates LTD4-induced airway vascular hyperpermeability with complete inhibition at 0.3 mg/kg. Gemilukast at 0.1 to 3 mg/kg, p.o. dose-dependently inhibits OVA-induced bronchoconstriction. The inhibitory effect of Gemilukast at 3 mg/kg is significantly greater than that of montelukast alone and comparable to that of combination therapy with montelukast and BayCysLT2RA. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:CysLT 1 1.7 nM (IC 50 , in human) CysLT 2 25 nM (IC 50 , in human)

Specifications

Synonyms
4, 4'-(4-fluoro-7-(2-(4-(4-(3-fluoro-2-methylphenyl)butoxy)phenyl)ethynyl)-2-methyl-1H-indole-1, 3-diyl)dibutanoic acid | 4-[1-(3-carboxypropyl)-4-fluoro-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid | 42I6GGX6D
Specifications & Purity
≥99%
Biochemical and Physiological Mechanisms
Gemilukast is an orally active and potent dual cysteinyl leukotriene 1 and 2 receptors (CysLT 1 and CysLT 2 ) antagonist, with IC 50 s of 1.7, 25 nM for human CysLT 1 and CysLT 2 , respectively.
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Action Type
ANTAGONIST
Purity
≥99%
Names and Identifiers
Canonical SmilesCC1=C(C=CC=C1F)CCCCOC2=CC=C(C=C2)C#CC3=C4C(=C(C=C3)F)C(=C(N4CCCC(=O)O)C)CCCC(=O)O
IUPAC Name4-[1-(3-carboxypropyl)-4-fluoro-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid
InChIKeySILHYVDKGHXGBL-UHFFFAOYSA-N
INCHI1S/C36H37F2NO5/c1-24-27(9-5-11-31(24)37)8-3-4-23-44-29-19-15-26(16-20-29)14-17-28-18-21-32(38)35-30(10-6-12-33(40)41)25(2)39(36(28)35)22-7-13-34(42)43/h5,9,11,15-16,18-21H,3-4,6-8,10,12-13,22-23H2,1-2H3,(H,40,41)(H,42,43)
Isomeric SMILES CC1=C(C=CC=C1F)CCCCOC2=CC=C(C=C2)C#CC3=C4C(=C(C=C3)F)C(=C(N4CCCC(=O)O)C)CCCC(=O)O
Alternate CAS 1232861-58-3
PubChem CID 46830962
MeSH Entry Terms 4,4'-(4-fluoro-7-(2-(4-(4-(3-fluoro-2-methylphenyl)butoxy)phenyl)ethynyl)-2-methyl-1H-indole-1,3-diyl)dibutanoic acid;gemilukast;ONO-6950
Molecular Weight 601.68

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassIndoles and derivatives
SubclassN-alkylindoles
Intermediate Tree Nodes Not available
Direct ParentN-alkylindoles
Alternative Parents 3-alkylindoles  Phenoxy compounds  Phenol ethers  Toluenes  Alkyl aryl ethers  Fluorobenzenes  Substituted pyrroles  Aryl fluorides  Dicarboxylic acids and derivatives  Heteroaromatic compounds  Azacyclic compounds  Carboxylic acids  Carbonyl compounds  Hydrocarbon derivatives  Organic oxides  Organofluorides  Organonitrogen compounds  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents N-alkylindole - 3-alkylindole - Indole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Halobenzene - Fluorobenzene - Toluene - Aryl fluoride - Aryl halide - Benzenoid - Dicarboxylic acid or derivatives - Substituted pyrrole - Monocyclic benzene moiety - Pyrrole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Ether - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
CYSLTR2 Tchem Cysteinyl leukotriene receptor 2 (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
CYSLTR1 Tclin Cysteinyl leukotriene receptor 1 (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYSLTR1 Tclin Cysteinyl leukotriene receptor 1 (2118 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYSLTR2 Tchem Cysteinyl leukotriene receptor 2 (135 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Salmonella typhi (4293 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cavia porcellus (23802 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Canis familiaris (36305 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
SolubilityDMSO : 250 mg/mL (415.50 mM; Need ultrasonic)
Molecular Weight601.700 g/mol
XLogP37.500
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count16
Exact Mass601.264 Da
Monoisotopic Mass601.264 Da
Topological Polar Surface Area88.800 Ų
Heavy Atom Count44
Formal Charge0
Complexity988.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Solution Calculators
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