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

Identification

Name
5,8-Di-Amino-1,4-Dihydroxy-Anthraquinone
Accession Number
DB03924  (EXPT02206)
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: 270.2402
Monoisotopic: 270.064056818
Chemical Formula
C14H10N2O4
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

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
85466
PubChem Substance
46504949
ChemSpider
77080
BindingDB
11315
ChEMBL
CHEMBL572879
HET
MNY
PDB Entries
1m2r

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 Solubility0.371 mg/mLALOGPS
logP2.44ALOGPS
logP3.25ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.65ChemAxon
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
Polarizability25.98 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-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
Aryl ketones / 1-hydroxy-2-unsubstituted benzenoids / Vinylogous amides / Vinylogous acids / Primary amines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
9,10-anthraquinone / Anthraquinone / Aryl ketone / 1-hydroxy-2-unsubstituted benzenoid / Vinylogous acid / Vinylogous amide / Ketone / Organic oxide / Organopnictogen compound / Primary amine
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 15:20