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Identification
Name5,8-Di-Amino-1,4-Dihydroxy-Anthraquinone
Accession NumberDB03924  (EXPT02206)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 270.2402
Monoisotopic: 270.064056818
Chemical FormulaC14H10N2O4
InChI KeyInChIKey=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
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthraquinones
Direct ParentAnthraquinones
Alternative Parents
Substituents
  • Anthraquinone
  • 9,10-anthraquinone
  • Aryl ketone
  • Hydroquinone
  • Primary aromatic amine
  • Vinylogous amide
  • Vinylogous acid
  • Ketone
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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 serine or threonine. Regulates numerous cellular processes, such as cell cycle progression, apoptosis and transcription, as well as viral infection. May act as a regulatory node which integrates and coor...
Gene Name:
CSNK2A1
Uniprot ID:
P68400
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 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23