N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide
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Identification
- Generic Name
- N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide
- DrugBank Accession Number
- DB07693
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 399.077
Monoisotopic: 396.931303959 - Chemical Formula
- C15H13Br2NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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 / m-Xylenes / O-bromophenols / Benzoyl derivatives / Bromobenzenes / Aryl bromides / Secondary carboxylic acid amides / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds show 3 more
- Substituents
- 2-bromophenol / 2-halophenol / Aromatic homomonocyclic compound / Aryl bromide / Aryl halide / Benzamide / Benzanilide / Benzoic acid or derivatives / Benzoyl / Bromobenzene show 16 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
- IFECSMFQARKPSU-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H13Br2NO2/c1-8-4-3-5-9(2)13(8)15(20)18-10-6-11(16)14(19)12(17)7-10/h3-7,19H,1-2H3,(H,18,20)
- IUPAC Name
- N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide
- SMILES
- CC1=CC=CC(C)=C1C(=O)NC1=CC(Br)=C(O)C(Br)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25210478
- PubChem Substance
- 99444164
- ChemSpider
- 23333758
- ChEMBL
- CHEMBL489657
- ZINC
- ZINC000040949497
- PDBe Ligand
- DZ1
- PDB Entries
- 3esn
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 0.00213 mg/mL ALOGPS logP 4.95 ALOGPS logP 5.33 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 6.72 Chemaxon pKa (Strongest Basic) -3.2 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 88.9 m3·mol-1 Chemaxon Polarizability 33.24 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9882 Blood Brain Barrier + 0.9583 Caco-2 permeable + 0.8182 P-glycoprotein substrate Non-substrate 0.7757 P-glycoprotein inhibitor I Non-inhibitor 0.8981 P-glycoprotein inhibitor II Non-inhibitor 0.9306 Renal organic cation transporter Non-inhibitor 0.8987 CYP450 2C9 substrate Non-substrate 0.7553 CYP450 2D6 substrate Non-substrate 0.5769 CYP450 3A4 substrate Substrate 0.5687 CYP450 1A2 substrate Inhibitor 0.863 CYP450 2C9 inhibitor Inhibitor 0.8975 CYP450 2D6 inhibitor Non-inhibitor 0.8586 CYP450 2C19 inhibitor Inhibitor 0.6844 CYP450 3A4 inhibitor Inhibitor 0.5 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8008 Ames test AMES toxic 0.5327 Carcinogenicity Non-carcinogens 0.7031 Biodegradation Not ready biodegradable 0.9844 Rat acute toxicity 2.4359 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9825 hERG inhibition (predictor II) Non-inhibitor 0.7499
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-0920000000-c3b3b120386dd93e42b3 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0309000000-4f50da0ab1d0e966517c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03dj-0095000000-a454313d3d81ad763368 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-057i-5910000000-29e293564e99588191c0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-1419000000-111e1c25cba534f49cc1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9100000000-e2a29cb38f549188f74c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-9600000000-8c89cda5b3d445bbc8a3 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]- 168.2993 predictedDeepCCS 1.0 (2019) [M+H]+ 170.6573 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.75046 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 21:25 / Updated at June 12, 2020 16:52