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PCSK9-IN-14

CAT: 0804-HY-153391Size: 1 EachDry Ice: NoHazardous: No
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Description
PCSK9-IN-14 (compound Ia-8) is a potent PCSK9 inhibitor[1].
CAS Number
2913198-84-0
UNSPSC
12352005
Target
PCSK9
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/pcsk9-in-14.html
Solubility
10 mM in DMSO
Smiles
O=C1C2=C(N(C)C(N1C)=O)N=C(C3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)N2
Molecular Formula
C15H10F6N4O2
Molecular Weight
392.26
References & Citations
[1]Jakob MAGOLAN, et al. Compounds for reducing cholesterol and treating liver and kidney disease. WO2023023867A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Pcsk9-IN-14
CAS Number2913198-84-0
PubChem CID167483231
IUPAC Name8-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethyl-7H-purine-2,6-dione
Molecular FormulaC15H10F6N4O2
Molecular Weight392.26
XLogP4
Topological Polar Surface Area69.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count1
Heavy Atom Count27
Formal Charge0
Complexity602
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C15H10F6N4O2/c1-24-11-9(12(26)25(2)13(24)27)22-10(23-11)6-3-7(14(16,17)18)5-8(4-6)15(19,20)21/h3-5H,1-2H3,(H,22,23)
InChIKey
ISWPVKMGUSZGTA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pcsk9-IN-14
CAS: 2913198-84-0
CID: 167483231
Formula: C15H10F6N4O2
MW: 392.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.26
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count1
Exact Mass392.07079455
Monoisotopic Mass392.07079455
Topological Polar Surface Area69.3 Ų
Heavy Atom Count27
Formal Charge0
Complexity602
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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T79030-01PCSK9-IN-14
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