3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE
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Identification
- Generic Name
- 3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE
- DrugBank Accession Number
- DB07802
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 333.961
Monoisotopic: 331.868369352 - Chemical Formula
- C10H6Br2O3
- 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 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Coumarins and derivatives
- Sub Class
- Hydroxycoumarins
- Direct Parent
- 7-hydroxycoumarins
- Alternative Parents
- 1-benzopyrans / O-bromophenols / Pyranones and derivatives / 1-hydroxy-2-unsubstituted benzenoids / Aryl bromides / Heteroaromatic compounds / Lactones / Oxacyclic compounds / Organooxygen compounds / Organobromides show 2 more
- Substituents
- 1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / 2-bromophenol / 7-hydroxycoumarin / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Benzenoid / Benzopyran / Heteroaromatic compound show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MSOLROYRAHCJNK-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H6Br2O3/c1-4-5-2-3-6(13)8(12)9(5)15-10(14)7(4)11/h2-3,13H,1H3
- IUPAC Name
- 3,8-dibromo-7-hydroxy-4-methyl-2H-chromen-2-one
- SMILES
- CC1=C(Br)C(=O)OC2=C(Br)C(O)=CC=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5795340
- PubChem Substance
- 99444273
- ChemSpider
- 4704502
- ChEBI
- 109100
- ChEMBL
- CHEMBL273101
- ZINC
- ZINC000000264281
- PDBe Ligand
- G12
- PDB Entries
- 2qc6
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 0.0847 mg/mL ALOGPS logP 3.64 ALOGPS logP 3.37 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 6.34 Chemaxon pKa (Strongest Basic) -7.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.53 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 63.04 m3·mol-1 Chemaxon Polarizability 24.13 Å3 Chemaxon Number of Rings 2 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 + 0.9922 Blood Brain Barrier + 0.8794 Caco-2 permeable + 0.8567 P-glycoprotein substrate Non-substrate 0.5415 P-glycoprotein inhibitor I Non-inhibitor 0.8719 P-glycoprotein inhibitor II Non-inhibitor 0.9303 Renal organic cation transporter Non-inhibitor 0.8837 CYP450 2C9 substrate Non-substrate 0.7505 CYP450 2D6 substrate Non-substrate 0.9009 CYP450 3A4 substrate Non-substrate 0.691 CYP450 1A2 substrate Inhibitor 0.6278 CYP450 2C9 inhibitor Inhibitor 0.7328 CYP450 2D6 inhibitor Non-inhibitor 0.9273 CYP450 2C19 inhibitor Non-inhibitor 0.8422 CYP450 3A4 inhibitor Non-inhibitor 0.7941 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7559 Ames test Non AMES toxic 0.893 Carcinogenicity Non-carcinogens 0.9186 Biodegradation Not ready biodegradable 0.9718 Rat acute toxicity 3.9611 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9367 hERG inhibition (predictor II) Non-inhibitor 0.9558
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0kar-0098000000-7bd5d9aa901bdd6b71e3 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-24dec438b992a0c6016a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-5f5bda423a0320ee618b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-9680efe4f470c15412a2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ue9-0009000000-0f2bb417b20f9dd3db12 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03du-0390000000-58e0c91f73f265fc2067 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f89-1914000000-6967d2dc4de68fe07af5 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]- 143.32759 predictedDeepCCS 1.0 (2019) [M+H]+ 145.68561 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.87714 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 September 15, 2010 21:26 / Updated at June 12, 2020 16:52