NAV

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

Identification

Generic Name
1,8-Di-Hydroxy-4-Nitro-Anthraquinone
DrugBank Accession Number
DB03035
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 285.2085
Monoisotopic: 285.027336961
Chemical Formula
C14H7NO6
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCasein kinase II subunit alphaNot AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
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Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 1-nitronaphthalene / 9,10-anthraquinone / Allyl-type 1,3-dipolar organic compound / Anthraquinone / Aromatic homopolycyclic compound / Aryl ketone / C-nitro compound / Hydrocarbon derivative
show 13 more
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
4634231
PubChem Substance
46507700
ChemSpider
3824524
BindingDB
11313
ChEMBL
CHEMBL574060
ZINC
ZINC000035283738
PDBe Ligand
HNA
PDB Entries
1m2p

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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)5.99Chemaxon
pKa (Strongest Basic)-6.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area117.74 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity71.43 m3·mol-1Chemaxon
Polarizability25.66 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-MSsplash10-059i-1390000000-62848ae41d25a45838ba
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-154.32124
predicted
DeepCCS 1.0 (2019)
[M+H]+156.67928
predicted
DeepCCS 1.0 (2019)
[M+Na]+163.79222
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Casein kinase II subunit alpha
Kind
Protein
Organism
Humans
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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52