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1-Naphthyl 3,5-dinitrobenzoate

CAT: 0804-HY-125975-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-125975-01Size:1 mg
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Description
1-Naphthyl 3,5-dinitrobenzoate is a potent 5-lipoxygenase inhibitor with IC50 values of 1.04 µM and 3.6 µM for 5-LOX and mPGES-1, respectively. 1-Naphthyl 3,5-dinitrobenzoate has strong inhibition activity in the human whole blood (HWB) assay with an IC50 value of 8.6 μM. 1-Naphthyl 3,5-dinitrobenzoate can be used in research of inflammation[1].
CAS Number
93261-39-3
UNSPSC
12352005
Hazard Statement
H302+H312+H332
Target
Lipoxygenase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/1-naphthyl-3-5-dinitrobenzoate.html
Purity
99.49
Solubility
DMSO : 10 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(OC1=C2C=CC=CC2=CC=C1)C3=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C3
Molecular Formula
C17H10N2O6
Molecular Weight
338.27
Precautions
H302+H312+H332
References & Citations
[1]Wu Y, et, al. Dynamic modeling of human 5-lipoxygenase-inhibitor interactions helps to discover novel inhibitors. J Med Chem. 2012 Mar 22;55 (6) :2597-605.
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

1-Naphthyl 3,5-dinitrobenzoate
CAS Number93261-39-3
PubChem CID1822643
IUPAC Namenaphthalen-1-yl 3,5-dinitrobenzoate
Molecular FormulaC17H10N2O6
Molecular Weight338.27
XLogP4.1
Topological Polar Surface Area118
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity506
SMILES
C1=CC=C2C(=C1)C=CC=C2OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H10N2O6/c20-17(12-8-13(18(21)22)10-14(9-12)19(23)24)25-16-7-3-5-11-4-1-2-6-15(11)16/h1-10H
InChIKey
WYKPSINHJUWDHK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Naphthyl 3,5-dinitrobenzoate
CAS: 93261-39-3
CID: 1822643
Formula: C17H10N2O6
MW: 338.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight338.27
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass338.05388604
Monoisotopic Mass338.05388604
Topological Polar Surface Area118 Ų
Heavy Atom Count25
Formal Charge0
Complexity506
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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