Identification
Name1,8-Di-Hydroxy-4-Nitro-Anthraquinone
Accession NumberDB03035  (EXPT01762)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 285.2085
Monoisotopic: 285.027336961
Chemical FormulaC14H7NO6
InChI KeyRIYCICFDXLNQPV-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Casein kinase II subunit alphaProteinunknownNot AvailableHumanP68400 details
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.19 mg/mLALOGPS
logP2.02ALOGPS
logP3.55ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)7.11ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area120.42 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity72.44 m3·mol-1ChemAxon
Polarizability25.51 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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassAnthracenes
Direct ParentAnthraquinones
Alternative ParentsNitronaphthalenes / 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
Substituents9,10-anthraquinone / Anthraquinone / 1-nitronaphthalene / Nitroaromatic compound / Aryl ketone / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Vinylogous acid / Ketone / C-nitro compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot 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 ]
Drug created on June 13, 2005 07:24 / Updated on June 11, 2017 20:44