5,8-Di-Amino-1,4-Dihydroxy-Anthraquinone
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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
Target Actions Organism UCasein kinase II subunit alpha Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 85466
- PubChem Substance
- 46504949
- ChemSpider
- 77080
- BindingDB
- 11315
- ChEMBL
- CHEMBL572879
- ZINC
- ZINC000004734942
- PDBe Ligand
- MNY
- PDB Entries
- 1m2r
Clinical Trials
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
Property Value Source Water Solubility 0.371 mg/mL ALOGPS logP 2.44 ALOGPS logP 3.25 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 8.45 Chemaxon pKa (Strongest Basic) 3.33 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 126.64 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 74.51 m3·mol-1 Chemaxon Polarizability 25.97 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.941 Blood Brain Barrier + 0.5816 Caco-2 permeable - 0.7211 P-glycoprotein substrate Non-substrate 0.6653 P-glycoprotein inhibitor I Non-inhibitor 0.9491 P-glycoprotein inhibitor II Non-inhibitor 0.9397 Renal organic cation transporter Non-inhibitor 0.9194 CYP450 2C9 substrate Non-substrate 0.8182 CYP450 2D6 substrate Non-substrate 0.8425 CYP450 3A4 substrate Non-substrate 0.7492 CYP450 1A2 substrate Inhibitor 0.7963 CYP450 2C9 inhibitor Non-inhibitor 0.9014 CYP450 2D6 inhibitor Non-inhibitor 0.9173 CYP450 2C19 inhibitor Non-inhibitor 0.8893 CYP450 3A4 inhibitor Non-inhibitor 0.6346 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8711 Ames test AMES toxic 0.9451 Carcinogenicity Non-carcinogens 0.77 Biodegradation Not ready biodegradable 0.9414 Rat acute toxicity 1.6312 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9704 hERG inhibition (predictor II) Non-inhibitor 0.8902
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01xc-0970000000-9af113007baa9d8e1dae Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-a91b2def3829b9480089 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-bcaa6e62fcfaa30293a8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-d7b0c6c281e8c5da141b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-94cb7e3800ddfc3c6c09 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0k9f-0690000000-3304df191fda1e16882d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000l-0690000000-941c3769cbfc60841eba Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.2340464 predictedDarkChem Lite v0.1.0 [M-H]- 159.08519 predictedDeepCCS 1.0 (2019) [M+H]+ 166.6093464 predictedDarkChem Lite v0.1.0 [M+H]+ 161.44319 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.7071464 predictedDarkChem Lite v0.1.0 [M+Na]+ 167.53633 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCasein 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
- 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