5,8-Di-Amino-1,4-Dihydroxy-Anthraquinone

Identification

Generic Name
5,8-Di-Amino-1,4-Dihydroxy-Anthraquinone
DrugBank Accession Number
DB03924
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 270.2402
Monoisotopic: 270.064056818
Chemical Formula
C14H10N2O4
Synonyms
Not Available

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
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
Aryl ketones / 1-hydroxy-2-unsubstituted benzenoids / Vinylogous amides / Vinylogous acids / Primary amines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / 9,10-anthraquinone / Amine / Anthraquinone / Aromatic homopolycyclic compound / Aryl ketone / Hydrocarbon derivative / Ketone / Organic nitrogen compound / Organic oxide
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
58SUQ7J26N
CAS number
Not Available
InChI Key
QVEMRPAUHFWHRV-UHFFFAOYSA-N
InChI
InChI=1S/C14H10N2O4/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,17-18H,15-16H2
IUPAC Name
1,4-diamino-5,8-dihydroxy-9,10-dihydroanthracene-9,10-dione
SMILES
NC1=CC=C(N)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O

References

General References
Not Available
PubChem Compound
85466
PubChem Substance
46504949
ChemSpider
77080
BindingDB
11315
ChEMBL
CHEMBL572879
ZINC
ZINC000004734942
PDBe Ligand
MNY
PDB Entries
1m2r

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 Solubility0.371 mg/mLALOGPS
logP2.44ALOGPS
logP3.25Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)8.45Chemaxon
pKa (Strongest Basic)3.33Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area126.64 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity74.51 m3·mol-1Chemaxon
Polarizability25.97 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.941
Blood Brain Barrier+0.5816
Caco-2 permeable-0.7211
P-glycoprotein substrateNon-substrate0.6653
P-glycoprotein inhibitor INon-inhibitor0.9491
P-glycoprotein inhibitor IINon-inhibitor0.9397
Renal organic cation transporterNon-inhibitor0.9194
CYP450 2C9 substrateNon-substrate0.8182
CYP450 2D6 substrateNon-substrate0.8425
CYP450 3A4 substrateNon-substrate0.7492
CYP450 1A2 substrateInhibitor0.7963
CYP450 2C9 inhibitorNon-inhibitor0.9014
CYP450 2D6 inhibitorNon-inhibitor0.9173
CYP450 2C19 inhibitorNon-inhibitor0.8893
CYP450 3A4 inhibitorNon-inhibitor0.6346
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8711
Ames testAMES toxic0.9451
CarcinogenicityNon-carcinogens0.77
BiodegradationNot ready biodegradable0.9414
Rat acute toxicity1.6312 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9704
hERG inhibition (predictor II)Non-inhibitor0.8902
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-MSsplash10-01xc-0970000000-9af113007baa9d8e1dae
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-a91b2def3829b9480089
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-bcaa6e62fcfaa30293a8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-d7b0c6c281e8c5da141b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-94cb7e3800ddfc3c6c09
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k9f-0690000000-3304df191fda1e16882d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-0690000000-941c3769cbfc60841eba
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]-165.2340464
predicted
DarkChem Lite v0.1.0
[M-H]-159.08519
predicted
DeepCCS 1.0 (2019)
[M+H]+166.6093464
predicted
DarkChem Lite v0.1.0
[M+H]+161.44319
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.7071464
predicted
DarkChem Lite v0.1.0
[M+Na]+167.53633
predicted
DeepCCS 1.0 (2019)

Targets

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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