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Lp-PLA2-IN-3

CAT: 0804-HY-133149-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-133149-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Lp-PLA2-IN-3 is a potent and orally bioavailable lipoprotein-associated phospholipase A2 (Lp-PLA2) inhibitor, with an IC50 of 14 nM for recombinant human Lp-PLA2 (rhLpPLA2) [1].
CAS Number
2196245-16-4
UNSPSC
12352005
Target
Phospholipase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/lp-pla2-in-3.html
Purity
99.94
Solubility
DMSO : ≥ 250 mg/mL
Smiles
O=S(C1=CC=C(N)C=C1)(NC2=CC=C(OC3=CC=C(Cl)C(C(F)(F)F)=C3)C(C#N)=C2)=O
Molecular Formula
C20H13ClF3N3O3S
Molecular Weight
467.85
References & Citations
[1]Liu Q, et al. Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2. J Med Chem. 2017 Dec 28;60 (24) :10231-10244.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Lp-PLA2-IN-3
CAS Number2196245-16-4
PubChem CID132427687
IUPAC Name4-amino-N-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-cyanophenyl]benzenesulfonamide
Molecular FormulaC20H13ClF3N3O3S
Molecular Weight467.8
XLogP4.5
Topological Polar Surface Area114
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity759
SMILES
C1=CC(=CC=C1N)S(=O)(=O)NC2=CC(=C(C=C2)OC3=CC(=C(C=C3)Cl)C(F)(F)F)C#N
InChI
InChI=1S/C20H13ClF3N3O3S/c21-18-7-4-15(10-17(18)20(22,23)24)30-19-8-3-14(9-12(19)11-25)27-31(28,29)16-5-1-13(26)2-6-16/h1-10,27H,26H2
InChIKey
GADGQEKPNKSGMT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Lp-PLA2-IN-3
CAS: 2196245-16-4
CID: 132427687
Formula: C20H13ClF3N3O3S
MW: 467.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight467.8
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass467.0318246
Monoisotopic Mass467.0318246
Topological Polar Surface Area114 Ų
Heavy Atom Count31
Formal Charge0
Complexity759
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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