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Setileuton

CAT: 0804-HY-10437-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-10437-03Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Setileuton (MK-0633) is an inhibitor for 5-lipoxygenase, that inhibits the oxidation of arachidonic acid by recombinant human 5-LO, and the production of LTB4 in calcium ionophore-stimulated human whole blood, with IC50 of 3.9 and 52 nM, respectively[1].
CAS Number
910656-27-8
Product Name Alternative
MK-0633
UNSPSC
12352005
Target
Lipoxygenase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/setileuton.html
Purity
99.9
Solubility
10 mM in DMSO
Smiles
O=C1C=C(C2=CC=C(C=C2)F)C3=CC=C(CNC4=NN=C([C@](CC)(O)C(F)(F)F)O4)C=C3O1
Molecular Formula
C22H17F4N3O4
Molecular Weight
463.38
References & Citations
[1]Ducharme Y, et al., The discovery of setileuton, a potent and selective 5-lipoxygenase inhibitor. ACS Med Chem Lett. 2010 Apr 13;1 (4) :170-4.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Phase 2

Chemical Information

Setileuton

Setileuton is a small molecule drug. The usage of the INN stem '-leuton' in the name indicates that Setileuton is a 5-lipo-oxygenase inhibitor, anti-inflammatory. Setileuton is under investigation in clinical trial NCT00404313 (The Effect of MK0633 in Patients With Chronic Asthma (0633-007)). Setileuton has a monoisotopic molecular weight of 463.12 Da.

CAS Number910656-27-8
PubChem CID11856170
IUPAC Name4-(4-fluorophenyl)-7-[[[5-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one
Molecular FormulaC22H17F4N3O4
Molecular Weight463.4
XLogP3.8
Topological Polar Surface Area97.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity744
SMILES
CC[C@](C1=NN=C(O1)NCC2=CC3=C(C=C2)C(=CC(=O)O3)C4=CC=C(C=C4)F)(C(F)(F)F)O
InChI
InChI=1S/C22H17F4N3O4/c1-2-21(31,22(24,25)26)19-28-29-20(33-19)27-11-12-3-8-15-16(10-18(30)32-17(15)9-12)13-4-6-14(23)7-5-13/h3-10,31H,2,11H2,1H3,(H,27,29)/t21-/m0/s1
InChIKey
MAOIDRRXRLYJNV-NRFANRHFSA-N
Chemical Structure
2D Structure
2D structure of Setileuton
CAS: 910656-27-8
CID: 11856170
Formula: C22H17F4N3O4
MW: 463.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.4
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass463.11551868
Monoisotopic Mass463.11551868
Topological Polar Surface Area97.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity744
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
M34709-01Setileuton
MBS5813935Setileuton tosylate

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