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Ataquimast (free base)

CAT: 0804-HY-108162-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-108162-01Size:1 mg
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Description
Ataquimast free base is a COX-2 inhibitor that inhibits the release of leukotrienes, TNF-α and GM-CSF. Ataquimast free base can be used in the study of advanced receptor-positive breast cancer[1].
CAS Number
586348-21-2
UNSPSC
12352005
Target
COX
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/ataquimast-free-base.html
Solubility
10 mM in DMSO
Smiles
CNC1=NC2=C(N(CC)C1=O)C=CC=C2
Molecular Formula
C11H13N3O
Molecular Weight
203.24
References & Citations
[1]Kobayashi Y, et al., Highly efficient synthesis of quinoxalinone-N-oxide via tandem nitrosation/aerobic oxidative C-N bond formation. Org Lett. 2011 Dec 2;13 (23) :6280-3.|[2]Kobayashi Y, et al. Highly efficient synthesis of quinoxalinone-N-oxide via tandem nitrosation/aerobic oxidative C-N bond formation. Org Lett. 2011 Dec 2;13 (23) :6280-3.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Ataquimast

Ataquimast is a small molecule drug. Ataquimast has a monoisotopic molecular weight of 203.11 Da.

CAS Number586348-21-2
PubChem CID179341
IUPAC Name1-ethyl-3-(methylamino)quinoxalin-2-one
Molecular FormulaC11H13N3O
Molecular Weight203.24
XLogP1.1
Topological Polar Surface Area44.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity288
SMILES
CCN1C2=CC=CC=C2N=C(C1=O)NC
InChI
InChI=1S/C11H13N3O/c1-3-14-9-7-5-4-6-8(9)13-10(12-2)11(14)15/h4-7H,3H2,1-2H3,(H,12,13)
InChIKey
ZQAGGAUAOFYNIB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ataquimast
CAS: 586348-21-2
CID: 179341
Formula: C11H13N3O
MW: 203.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight203.24
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass203.105862047
Monoisotopic Mass203.105862047
Topological Polar Surface Area44.7 Ų
Heavy Atom Count15
Formal Charge0
Complexity288
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

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