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MPO-IN-3

CAT: 0931-T38914-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T38914-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1435469-45-6
Target
Glutathione Peroxidase, Others
Related Pathways
Others, Metabolism
Bioactivity
MPO-IN-3, a powerful inhibitor of myeloperoxidase (MPO), is described as such in example 191 of WO2013068875A1. MPO, a heme-containing enzyme, is classified under the peroxidase superfamily.
Smiles
Cl.COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CCCCN
Molecular Formula
C16H22ClN3O3S
Molecular Weight
371.88
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Mpo-IN-3
CAS Number1435469-45-6
PubChem CID89557813
IUPAC Name1-(4-aminobutyl)-6-(2,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one;hydrochloride
Molecular FormulaC16H22ClN3O3S
Molecular Weight371.9
Topological Polar Surface Area109
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count24
Formal Charge0
Complexity469
SMILES
COC1=CC(=C(C=C1)C2=CC(=O)NC(=S)N2CCCCN)OC.Cl
InChI
InChI=1S/C16H21N3O3S.ClH/c1-21-11-5-6-12(14(9-11)22-2)13-10-15(20)18-16(23)19(13)8-4-3-7-17;/h5-6,9-10H,3-4,7-8,17H2,1-2H3,(H,18,20,23);1H
InChIKey
VSIRCLPNEYEPPU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mpo-IN-3
CAS: 1435469-45-6
CID: 89557813
Formula: C16H22ClN3O3S
MW: 371.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight371.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass371.1070404
Monoisotopic Mass371.1070404
Topological Polar Surface Area109 Ų
Heavy Atom Count24
Formal Charge0
Complexity469
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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CatalogName
BA3449-100MPO-IN-3
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