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Acenocoumarol-d5

CAT: 0804-HY-B1014S-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-B1014S-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Acenocoumarol-d5 is the deuterium labeled Acenocoumarol. Acenocoumarol is an anticoagulant that functions as a Vitamin K antagonist. Acenocoumarol inhibits MAPK/ERK/JNK signaling pathway, reduces the nuclear translocation of NF-κB p65, activates Akt/GSK3β signaling pathway. Acenocoumarol induces apoptosis in cell A549, arrests cell cycle at S phase[1][2][3][4].
CAS Number
1185071-64-0
UNSPSC
12352005
Target
Akt; Apoptosis; ERK; GSK-3; Isotope-Labeled Compounds; JNK; NF-κB; p38 MAPK; PKA; VD/VDR
Type
Isotope-Labeled Compounds
Related Pathways
Apoptosis; MAPK/ERK Pathway; NF-κB; Others; PI3K/Akt/mTOR; Stem Cell/Wnt; TGF-beta/Smad; Vitamin D Related/Nuclear Receptor
Applications
Neuroscience-Neuromodulation
Field of Research
Cancer; Inflammation/Immunology; Cardiovascular Disease
Solubility
10 mM in DMSO
Smiles
C(CC(C)=O)(C1=C(O)C=2C(OC1=O)=CC=CC2)(C3=C(C(=C(N(=O)=O)C(=C3[2H])[2H])[2H])[2H])[2H]
Molecular Formula
C19H10D5NO6
Molecular Weight
357.35
References & Citations
[1]Han HJ, et al., Acenocoumarol Exerts Anti-Inflammatory Activity via the Suppression of NF-κB and MAPK Pathways in RAW 264.7 Cells. Molecules. 2023 Feb 22;28 (5) :2075.|[2]Han H, et al., Acenocoumarol, an Anticoagulant Drug, Prevents Melanogenesis in B16F10 Melanoma Cells. Pharmaceuticals (Basel) . 2023 Apr 17;16 (4) :604.|[3]Warzecha Z, et al., Therapeutic Effect of Low Doses of Acenocoumarol in the Course of Ischemia/Reperfusion-Induced Acute Pancreatitis in Rats. Int. J. Mol. Sci.2017, 18, 882. Int J Mol Sci. 2019 Jun 24;20 (12) :3086.|[4]Maity S, et al. Exploring acenocoumarol and silodosin as allosteric EGFR inhibitors for the treatment of non-small cell lung cancer[J]. F1000Research, 2024, 13 (1398) : 1398.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Acenocoumarol-d4
CAS Number1185071-64-0
PubChem CID126455953
IUPAC Name4-hydroxy-3-[3-oxo-1-(2,3,5,6-tetradeuterio-4-nitrophenyl)butyl]chromen-2-one
Molecular FormulaC19H15NO6
Molecular Weight357.3
XLogP2.5
Topological Polar Surface Area109
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity614
SMILES
[2H]C1=C(C(=C(C(=C1C(CC(=O)C)C2=C(C3=CC=CC=C3OC2=O)O)[2H])[2H])[N+](=O)[O-])[2H]
InChI
InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3/i6D,7D,8D,9D
InChIKey
VABCILAOYCMVPS-YKVCKAMESA-N
Chemical Structure
2D Structure
2D structure of Acenocoumarol-d4
CAS: 1185071-64-0
CID: 126455953
Formula: C19H15NO6
MW: 357.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight357.3
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass357.11504418
Monoisotopic Mass357.11504418
Topological Polar Surface Area109 Ų
Heavy Atom Count26
Formal Charge0
Complexity614
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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