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Identification
- Generic Name
- 3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE
- DrugBank Accession Number
- DB07230
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE (DB07230)
- Weight
- Average: 317.134
Monoisotopic: 315.973506801 - Chemical Formula
- C15H9BrO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UEstrogen receptor beta Not Available Humans UNuclear receptor coactivator 1 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 indenes and isoindenes. These are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring).
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Indenes and isoindenes
- Sub Class
- Not Available
- Direct Parent
- Indenes and isoindenes
- Alternative Parents
- Aryl ketones / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Vinylogous halides / Vinyl bromides / Bromoalkenes / Organobromides / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Aromatic homopolycyclic compound / Aryl ketone / Bromoalkene / Haloalkene / Hydrocarbon derivative / Indene / Ketone / Monocyclic benzene moiety / Organic oxide
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DHPCBFMFERFZLR-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H9BrO3/c16-14-11-6-5-10(18)7-12(11)15(19)13(14)8-1-3-9(17)4-2-8/h1-7,17-18H
- IUPAC Name
- 3-bromo-6-hydroxy-2-(4-hydroxyphenyl)-1H-inden-1-one
- SMILES
- OC1=CC=C(C=C1)C1=C(Br)C2=C(C=C(O)C=C2)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10286462
- PubChem Substance
- 99443701
- ChemSpider
- 8461931
- BindingDB
- 50166754
- ChEMBL
- CHEMBL190467
- ZINC
- ZINC000016051727
- PDBe Ligand
- 789
- PDB Entries
- 1zaf
Clinical Trials
- Clinical Trials
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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 0.0266 mg/mL ALOGPS logP 4.1 ALOGPS logP 3.3 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 7.55 Chemaxon pKa (Strongest Basic) -6.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 76.77 m3·mol-1 Chemaxon Polarizability 28.43 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 - 0.5395 Caco-2 permeable + 0.7497 P-glycoprotein substrate Non-substrate 0.547 P-glycoprotein inhibitor I Non-inhibitor 0.8272 P-glycoprotein inhibitor II Non-inhibitor 0.9223 Renal organic cation transporter Non-inhibitor 0.8594 CYP450 2C9 substrate Non-substrate 0.8397 CYP450 2D6 substrate Non-substrate 0.9008 CYP450 3A4 substrate Non-substrate 0.588 CYP450 1A2 substrate Inhibitor 0.8344 CYP450 2C9 inhibitor Inhibitor 0.9509 CYP450 2D6 inhibitor Non-inhibitor 0.8462 CYP450 2C19 inhibitor Inhibitor 0.6239 CYP450 3A4 inhibitor Inhibitor 0.6114 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9252 Ames test Non AMES toxic 0.5477 Carcinogenicity Non-carcinogens 0.8776 Biodegradation Not ready biodegradable 0.9916 Rat acute toxicity 2.6950 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9462 hERG inhibition (predictor II) Non-inhibitor 0.768
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-052r-0492000000-b6e71bd3c306d4f8e4f9 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-ebe07397e60667056d06 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-39fd69c8d5811e515747 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-24fcbb39d66084e1c844 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-1009000000-d65c9749d525b58e8784 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0390000000-d1d78dc81ff832b5d37a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0bu9-0190000000-20f3d9b53fa52ba9ebda 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]- 164.08983 predictedDeepCCS 1.0 (2019) [M+H]+ 166.44783 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.54097 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1/ER-alpha, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent manner (PubMed:20074560)
- Specific Function
- Dna binding
- Gene Name
- ESR2
- Uniprot ID
- Q92731
- Uniprot Name
- Estrogen receptor beta
- Molecular Weight
- 59215.765 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nuclear receptor coactivator that directly binds nuclear receptors and stimulates the transcriptional activities in a hormone-dependent fashion. Involved in the coactivation of different nuclear receptors, such as for steroids (PGR, GR and ER), retinoids (RXRs), thyroid hormone (TRs) and prostanoids (PPARs). Also involved in coactivation mediated by STAT3, STAT5A, STAT5B and STAT6 transcription factors. Displays histone acetyltransferase activity toward H3 and H4; the relevance of such activity remains however unclear. Plays a central role in creating multisubunit coactivator complexes that act via remodeling of chromatin, and possibly acts by participating in both chromatin remodeling and recruitment of general transcription factors. Required with NCOA2 to control energy balance between white and brown adipose tissues. Required for mediating steroid hormone response. Isoform 2 has a higher thyroid hormone-dependent transactivation activity than isoform 1 and isoform 3
- Specific Function
- Chromatin binding
- Gene Name
- NCOA1
- Uniprot ID
- Q15788
- Uniprot Name
- Nuclear receptor coactivator 1
- Molecular Weight
- 156755.44 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 21:19 / Updated at June 12, 2020 16:52