Identification
- Generic Name
- 4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol
- DrugBank Accession Number
- DB07502
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol (DB07502)
- Weight
- Average: 322.111
Monoisotopic: 320.963670396 - Chemical Formula
- C13H8BrNO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism UHeat shock protein HSP 90-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 benzisoxazoles. These are aromatic compounds containing a benzene ring fused to an isoxazole ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzisoxazoles
- Sub Class
- Not Available
- Direct Parent
- Benzisoxazoles
- Alternative Parents
- Resorcinols / P-bromophenols / O-bromophenols / Bromobenzenes / 1-hydroxy-2-unsubstituted benzenoids / Aryl bromides / Isoxazoles / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds show 5 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 2-bromophenol / 2-halophenol / 4-bromophenol / 4-halophenol / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Azole show 18 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
- LZACPHWPRDKUPK-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H8BrNO4/c14-9-4-8(10(17)5-11(9)18)13-7-2-1-6(16)3-12(7)19-15-13/h1-5,16-18H
- IUPAC Name
- 4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol
- SMILES
- OC1=CC2=C(C=C1)C(=NO2)C1=CC(Br)=C(O)C=C1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10403821
- PubChem Substance
- 99443973
- ChemSpider
- 11429744
- BindingDB
- 20731
- ChEMBL
- CHEMBL361078
- ZINC
- ZINC000013583554
- PDBe Ligand
- BXZ
- PDB Entries
- 3bm9
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 0.453 mg/mL ALOGPS logP 3.23 ALOGPS logP 3.25 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 7.44 Chemaxon pKa (Strongest Basic) -0.96 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.72 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 72.16 m3·mol-1 Chemaxon Polarizability 27.03 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 + 1.0 Blood Brain Barrier + 0.915 Caco-2 permeable - 0.5667 P-glycoprotein substrate Non-substrate 0.7636 P-glycoprotein inhibitor I Non-inhibitor 0.9309 P-glycoprotein inhibitor II Non-inhibitor 0.9309 Renal organic cation transporter Non-inhibitor 0.8852 CYP450 2C9 substrate Non-substrate 0.8644 CYP450 2D6 substrate Non-substrate 0.7927 CYP450 3A4 substrate Non-substrate 0.5895 CYP450 1A2 substrate Inhibitor 0.8785 CYP450 2C9 inhibitor Inhibitor 0.6984 CYP450 2D6 inhibitor Non-inhibitor 0.8104 CYP450 2C19 inhibitor Inhibitor 0.6321 CYP450 3A4 inhibitor Inhibitor 0.5107 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8769 Ames test Non AMES toxic 0.7658 Carcinogenicity Non-carcinogens 0.8552 Biodegradation Not ready biodegradable 0.9857 Rat acute toxicity 2.4805 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9421 hERG inhibition (predictor II) Non-inhibitor 0.8484
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tpr domain binding
- Specific Function
- Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Under...
- Gene Name
- HSP90AA1
- Uniprot ID
- P07900
- Uniprot Name
- Heat shock protein HSP 90-alpha
- Molecular Weight
- 84659.015 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 21:23 / Updated at June 12, 2020 16:52