1,8-Di-Hydroxy-4-Nitro-Anthraquinone
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Identification
- Generic Name
- 1,8-Di-Hydroxy-4-Nitro-Anthraquinone
- DrugBank Accession Number
- DB03035
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 285.2085
Monoisotopic: 285.027336961 - Chemical Formula
- C14H7NO6
- 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
- Nitronaphthalenes / 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 show 2 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 1-nitronaphthalene / 9,10-anthraquinone / Allyl-type 1,3-dipolar organic compound / Anthraquinone / Aromatic homopolycyclic compound / Aryl ketone / C-nitro compound / Hydrocarbon derivative show 13 more
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RIYCICFDXLNQPV-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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4634231
- PubChem Substance
- 46507700
- ChemSpider
- 3824524
- BindingDB
- 11313
- ChEMBL
- CHEMBL574060
- ZINC
- ZINC000035283738
- PDBe Ligand
- HNA
- PDB Entries
- 1m2p
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 0.19 mg/mL ALOGPS logP 2.02 ALOGPS logP 3.55 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 5.99 Chemaxon pKa (Strongest Basic) -6.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 117.74 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 71.43 m3·mol-1 Chemaxon Polarizability 25.66 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 + 0.9589 Blood Brain Barrier - 0.5401 Caco-2 permeable - 0.5357 P-glycoprotein substrate Non-substrate 0.7307 P-glycoprotein inhibitor I Non-inhibitor 0.8135 P-glycoprotein inhibitor II Non-inhibitor 0.884 Renal organic cation transporter Non-inhibitor 0.9 CYP450 2C9 substrate Non-substrate 0.747 CYP450 2D6 substrate Non-substrate 0.8629 CYP450 3A4 substrate Substrate 0.507 CYP450 1A2 substrate Non-inhibitor 0.5925 CYP450 2C9 inhibitor Non-inhibitor 0.5111 CYP450 2D6 inhibitor Non-inhibitor 0.9073 CYP450 2C19 inhibitor Non-inhibitor 0.9235 CYP450 3A4 inhibitor Inhibitor 0.5146 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6904 Ames test AMES toxic 0.8523 Carcinogenicity Non-carcinogens 0.5623 Biodegradation Not ready biodegradable 0.9182 Rat acute toxicity 2.1551 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7889 hERG inhibition (predictor II) Non-inhibitor 0.8471
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-059i-1390000000-62848ae41d25a45838ba 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]- 154.32124 predictedDeepCCS 1.0 (2019) [M+H]+ 156.67928 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.79222 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