N-(3,5-dibromo-4-hydroxyphenyl)benzamide
Star0
Identification
- Generic Name
- N-(3,5-dibromo-4-hydroxyphenyl)benzamide
- DrugBank Accession Number
- DB08104
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 371.024
Monoisotopic: 368.900003831 - Chemical Formula
- C13H9Br2NO2
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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 benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Anilides
- Direct Parent
- Benzanilides
- Alternative Parents
- Benzamides / O-bromophenols / Benzoyl derivatives / Bromobenzenes / Aryl bromides / Secondary carboxylic acid amides / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organobromides show 2 more
- Substituents
- 2-bromophenol / 2-halophenol / Aromatic homomonocyclic compound / Aryl bromide / Aryl halide / Benzamide / Benzanilide / Benzoic acid or derivatives / Benzoyl / Bromobenzene show 14 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HKODPZBPODONGO-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H9Br2NO2/c14-10-6-9(7-11(15)12(10)17)16-13(18)8-4-2-1-3-5-8/h1-7,17H,(H,16,18)
- IUPAC Name
- N-(3,5-dibromo-4-hydroxyphenyl)benzamide
- SMILES
- OC1=C(Br)C=C(NC(=O)C2=CC=CC=C2)C=C1Br
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1184681
- PubChem Substance
- 99444575
- ChemSpider
- 1001310
- ChEMBL
- CHEMBL452648
- ZINC
- ZINC000000945266
- PDBe Ligand
- LJ5
- PDB Entries
- 3cn4
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 0.00795 mg/mL ALOGPS logP 4.94 ALOGPS logP 4.3 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 6.72 Chemaxon pKa (Strongest Basic) -3.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.33 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 78.82 m3·mol-1 Chemaxon Polarizability 29.58 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 + 0.9843 Blood Brain Barrier + 0.9741 Caco-2 permeable + 0.7905 P-glycoprotein substrate Non-substrate 0.8299 P-glycoprotein inhibitor I Non-inhibitor 0.8975 P-glycoprotein inhibitor II Non-inhibitor 0.936 Renal organic cation transporter Non-inhibitor 0.8821 CYP450 2C9 substrate Non-substrate 0.7816 CYP450 2D6 substrate Non-substrate 0.6393 CYP450 3A4 substrate Non-substrate 0.5278 CYP450 1A2 substrate Inhibitor 0.8927 CYP450 2C9 inhibitor Inhibitor 0.8487 CYP450 2D6 inhibitor Non-inhibitor 0.8741 CYP450 2C19 inhibitor Inhibitor 0.5911 CYP450 3A4 inhibitor Non-inhibitor 0.6255 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7157 Ames test Non AMES toxic 0.6864 Carcinogenicity Non-carcinogens 0.7589 Biodegradation Not ready biodegradable 0.9506 Rat acute toxicity 2.5553 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9795 hERG inhibition (predictor II) Non-inhibitor 0.8091
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-2930000000-acf3eb4a1db69d58dfce Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0902000000-77ba29b3cc6797c65835 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-7d3ea0bb0a7201627a9f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0gb9-0229000000-ddaace81ce3ace40824b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9241000000-eacafc7576e8dcbda457 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0zfr-9417000000-d38992f7f3e2ae5fbd22 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-d95b7646ae4e1a45134c 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]- 154.23213 predictedDeepCCS 1.0 (2019) [M+H]+ 156.62767 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.67012 predictedDeepCCS 1.0 (2019)
Carriers
1. DetailsTransthyretin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Identical protein binding
- Specific Function
- Thyroid hormone-binding protein. Probably transports thyroxine from the bloodstream to the brain.
- Gene Name
- TTR
- Uniprot ID
- P02766
- Uniprot Name
- Transthyretin
- Molecular Weight
- 15886.88 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 21:28 / Updated at June 12, 2020 16:52