1,8-Di-Hydroxy-4-Nitro-Anthraquinone

Identification

Name
1,8-Di-Hydroxy-4-Nitro-Anthraquinone
Accession Number
DB03035  (EXPT01762)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 285.2085
Monoisotopic: 285.027336961
Chemical Formula
C14H7NO6
InChI Key
RIYCICFDXLNQPV-UHFFFAOYSA-N
InChI
InChI=1S/C14H7NO6/c16-8-3-1-2-6-10(8)14(19)12-9(17)5-4-7(15(20)21)11(12)13(6)18/h1-5,16-17H
IUPAC Name
4,5-dihydroxy-1-nitro-9,10-dihydroanthracene-9,10-dione
SMILES
OC1=CC=CC2=C1C(=O)C1=C(O)C=CC(=C1C2=O)[N+]([O-])=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCasein kinase II subunit alphaNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
4634231
PubChem Substance
46507700
ChemSpider
3824524
BindingDB
11313
ChEMBL
CHEMBL574060
HET
HNA
PDB Entries
1m2p

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.19 mg/mLALOGPS
logP2.02ALOGPS
logP3.55ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)7.11ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area120.42 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity72.44 m3·mol-1ChemAxon
Polarizability25.51 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9589
Blood Brain Barrier-0.5401
Caco-2 permeable-0.5357
P-glycoprotein substrateNon-substrate0.7307
P-glycoprotein inhibitor INon-inhibitor0.8135
P-glycoprotein inhibitor IINon-inhibitor0.884
Renal organic cation transporterNon-inhibitor0.9
CYP450 2C9 substrateNon-substrate0.747
CYP450 2D6 substrateNon-substrate0.8629
CYP450 3A4 substrateSubstrate0.507
CYP450 1A2 substrateNon-inhibitor0.5925
CYP450 2C9 inhibitorNon-inhibitor0.5111
CYP450 2D6 inhibitorNon-inhibitor0.9073
CYP450 2C19 inhibitorNon-inhibitor0.9235
CYP450 3A4 inhibitorInhibitor0.5146
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6904
Ames testAMES toxic0.8523
CarcinogenicityNon-carcinogens0.5623
BiodegradationNot ready biodegradable0.9182
Rat acute toxicity2.1551 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7889
hERG inhibition (predictor II)Non-inhibitor0.8471
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Anthracenes
Sub Class
Anthraquinones
Direct Parent
Anthraquinones
Alternative Parents
Nitronaphthalenes / Nitroaromatic compounds / Aryl ketones / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Vinylogous acids / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organonitrogen compounds
show 2 more
Substituents
9,10-anthraquinone / Anthraquinone / 1-nitronaphthalene / Nitroaromatic compound / Aryl ketone / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Vinylogous acid / Ketone / C-nitro compound
show 13 more
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Catalytic subunit of a constitutively active serine/threonine-protein kinase complex that phosphorylates a large number of substrates containing acidic residues C-terminal to the phosphorylated ser...
Gene Name
CSNK2A1
Uniprot ID
P68400
Uniprot Name
Casein kinase II subunit alpha
Molecular Weight
45143.25 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:07