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1,8-Dihydroxy-4,5-dinitroanthraquinone

CAT: 0804-HY-121138-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-121138-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
1,8-Dihydroxy-4,5-dinitroanthraquinone (ARDP0006; DHDNE) is a potent inhibitor of serine proteinase NS2B/3, the dengue viral protein. 1,8-Dihydroxy-4,5-dinitroanthraquinone has intermolecular proteinase activity and viral inhibition ability with IC50s of 432 μM and 4.2 μM, respectively. Meanwhile 1,8-Dihydroxy-4,5-dinitroanthraquinone inhibits NS2B/3 cleavage in BHK-21 cells at a dose ranging from 4.2 μM to 432 μM[1].
CAS Number
81-55-0
Product Name Alternative
ARDP0006; DHDNE
UNSPSC
12352005
Hazard Statement
H315, H319, H335
Target
Dengue Virus; Flavivirus; Virus Protease
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/1-8-dihydroxy-4-5-dinitroanthraquinone.html
Concentration
10mM
Purity
98.03
Solubility
DMSO : 41.67 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C1C2=C(C(C3=C(C=CC(O)=C13)[N+]([O-])=O)=O)C([N+]([O-])=O)=CC=C2O
Molecular Formula
C14H6N2O8
Molecular Weight
330.21
Precautions
H315, H319, H335
References & Citations
[1]Constant DA, et al. Targeting intramolecular proteinase NS2B/3 cleavages for trans-dominant inhibition of dengue virus. Proc Natl Acad Sci U S A. 2018 Oct 2;115 (40) :10136-10141.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

1,8-Dinitro-4,5-dihydroxyanthraquinone

1,8-dihydroxy-4,5-dinitroanthraquinone is a brownish gold solid. (NTP, 1992)

CAS Number81-55-0
PubChem CID3378440
IUPAC Name1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione
Molecular FormulaC14H6N2O8
Molecular Weight330.21
XLogP2.4
Topological Polar Surface Area166
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Heavy Atom Count24
Formal Charge0
Complexity549
SMILES
C1=CC(=C2C(=C1[N+](=O)[O-])C(=O)C3=C(C=CC(=C3C2=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19/h1-4,17-18H
InChIKey
GJCHQJDEYFYWER-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,8-Dinitro-4,5-dihydroxyanthraquinone
CAS: 81-55-0
CID: 3378440
Formula: C14H6N2O8
MW: 330.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight330.21
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Exact Mass330.01241515
Monoisotopic Mass330.01241515
Topological Polar Surface Area166 Ų
Heavy Atom Count24
Formal Charge0
Complexity549
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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