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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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 Number	910656-27-8
PubChem CID	11856170
IUPAC Name	4-(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 Formula	C22H17F4N3O4
Molecular Weight	463.4
XLogP	3.8
Topological Polar Surface Area	97.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	6
Heavy Atom Count	33
Formal Charge	0
Complexity	744

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

CAS: 910656-27-8

CID: 11856170

Formula: C22H17F4N3O4

MW: 463.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	463.4
XLogP3	3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	6
Exact Mass	463.11551868
Monoisotopic Mass	463.11551868
Topological Polar Surface Area	97.5 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	744
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
M34709-01	Setileuton
MBS5813935	Setileuton tosylate

Setileuton

Chemical Information

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