NAV

Quinalizarin

Identification

Generic Name
Quinalizarin
DrugBank Accession Number
DB08660
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 272.2097
Monoisotopic: 272.032087988
Chemical Formula
C14H8O6
Synonyms
  • 1,2,5,8-tetrahydroxyanthracene-9,10-dione
  • 1,4,5,6-tetrahydroxyanthraquinone
  • Alizarinbordeaux
  • Alizarine Bordeaux B
External IDs
  • C.I. 58500
  • C.I. MORDANT VIOLET 26
  • NSC-144046
  • NSC-4896
  • PHF 016
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Pharmacology

Indication

Not Available

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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as hydroxyanthraquinones. These are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Anthracenes
Sub Class
Anthraquinones
Direct Parent
Hydroxyanthraquinones
Alternative Parents
Aryl ketones / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Vinylogous acids / Polyols / Organic oxides / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic homopolycyclic compound / Aryl ketone / Hydrocarbon derivative / Hydroxyanthraquinone / Ketone / Organic oxide / Organic oxygen compound / Organooxygen compound
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
tetrahydroxyanthraquinone (CHEBI:37495)
Affected organisms
Not Available

Chemical Identifiers

UNII
6D43C3LYSG
CAS number
81-61-8
InChI Key
VBHKTXLEJZIDJF-UHFFFAOYSA-N
InChI
InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H
IUPAC Name
1,2,5,8-tetrahydroxy-9,10-dihydroanthracene-9,10-dione
SMILES
OC1=CC=C(O)C2=C1C(=O)C1=C(C(O)=C(O)C=C1)C2=O

References

General References
Not Available
PubChem Compound
5004
PubChem Substance
99445131
ChemSpider
4829
BindingDB
50041419
ChEBI
37495
ChEMBL
CHEMBL29898
ZINC
ZINC000003874832
PDBe Ligand
TXQ
Wikipedia
Quinalizarin
PDB Entries
3fl5 / 3q9y / 3q9z

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 Solubility0.549 mg/mLALOGPS
logP2.2ALOGPS
logP3.65Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)7.41Chemaxon
pKa (Strongest Basic)-5.6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area115.06 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity69.07 m3·mol-1Chemaxon
Polarizability25.08 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9759
Blood Brain Barrier-0.52
Caco-2 permeable-0.6209
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.9289
P-glycoprotein inhibitor IINon-inhibitor0.9555
Renal organic cation transporterNon-inhibitor0.9187
CYP450 2C9 substrateNon-substrate0.8186
CYP450 2D6 substrateNon-substrate0.912
CYP450 3A4 substrateNon-substrate0.6719
CYP450 1A2 substrateInhibitor0.8636
CYP450 2C9 inhibitorInhibitor0.613
CYP450 2D6 inhibitorNon-inhibitor0.8724
CYP450 2C19 inhibitorNon-inhibitor0.8994
CYP450 3A4 inhibitorNon-inhibitor0.9015
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8609
Ames testAMES toxic0.937
CarcinogenicityNon-carcinogens0.9198
BiodegradationNot ready biodegradable0.8233
Rat acute toxicity2.5292 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9663
hERG inhibition (predictor II)Non-inhibitor0.8604
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-bf297ccaf9824b1cd027
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-78ff7fcc5f26d10e7a56
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-7cc351fb9f01697a4f62
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-2cb0e122b92232adbc9b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-053i-1950000000-0cec625b07e0aa939239
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01p9-0690000000-1d34683c1048961eb50e
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]-165.5942828
predicted
DarkChem Lite v0.1.0
[M-H]-166.0037828
predicted
DarkChem Lite v0.1.0
[M-H]-158.5381
predicted
DeepCCS 1.0 (2019)
[M+H]+169.5772828
predicted
DarkChem Lite v0.1.0
[M+H]+168.2144828
predicted
DarkChem Lite v0.1.0
[M+H]+160.8961
predicted
DeepCCS 1.0 (2019)
[M+Na]+166.5345828
predicted
DarkChem Lite v0.1.0
[M+Na]+165.7724828
predicted
DarkChem Lite v0.1.0
[M+Na]+166.98927
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 September 15, 2010 21:33 / Updated at June 12, 2020 16:52