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Gemilukast

CAT: 0926-HZB86158-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-HZB86158-04Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1232861-58-3
MDL Number
MFCD28963982
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
Molecular Formula
C36H37F2NO5
Molecular Weight
601.7 g/mol
Controlled
No

Chemical Information

Gemilukast

Gemilukast is a small molecule drug. The usage of the INN stem '-lukast' in the name indicates that Gemilukast is a leukotriene receptor antagonist. Gemilukast is under investigation in clinical trial NCT01536041 (A Placebo and Active Controlled Study of ONO-6950 in Asthmatic Patients). Gemilukast has a monoisotopic molecular weight of 601.26 Da.

CAS Number1232861-58-3
PubChem CID46830962
IUPAC Name4-[1-(3-carboxypropyl)-4-fluoro-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid
Molecular FormulaC36H37F2NO5
Molecular Weight601.7
XLogP7.5
Topological Polar Surface Area88.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count16
Heavy Atom Count44
Formal Charge0
Complexity988
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
InChI
InChI=1S/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)
InChIKey
SILHYVDKGHXGBL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Gemilukast
CAS: 1232861-58-3
CID: 46830962
Formula: C36H37F2NO5
MW: 601.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight601.7
XLogP37.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count16
Exact Mass601.26397960
Monoisotopic Mass601.26397960
Topological Polar Surface Area88.8 Ų
Heavy Atom Count44
Formal Charge0
Complexity988
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA5446-5Gemilukast
A21021-50Gemilukast 50mg
A21021-25Gemilukast 25mg
A21021-5Gemilukast 5mg
A21021-2Gemilukast 2mg
A21021-100Gemilukast 100mg
A21021-10Gemilukast 10mg
A21021-10mM-DGemilukast 10mM * 1mL in DMSO

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