N-(3,5-dibromo-4-hydroxyphenyl)benzamide

Identification

Generic Name
N-(3,5-dibromo-4-hydroxyphenyl)benzamide
DrugBank Accession Number
DB08104
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 371.024
Monoisotopic: 368.900003831
Chemical Formula
C13H9Br2NO2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
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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
Adverseeffects
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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
PubChem Compound
1184681
PubChem Substance
99444575
ChemSpider
1001310
ChEMBL
CHEMBL452648
ZINC
ZINC000000945266
PDBe Ligand
LJ5
PDB Entries
3cn4

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.00795 mg/mLALOGPS
logP4.94ALOGPS
logP4.3ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)6.72ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity78.82 m3·mol-1ChemAxon
Polarizability29.58 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9843
Blood Brain Barrier+0.9741
Caco-2 permeable+0.7905
P-glycoprotein substrateNon-substrate0.8299
P-glycoprotein inhibitor INon-inhibitor0.8975
P-glycoprotein inhibitor IINon-inhibitor0.936
Renal organic cation transporterNon-inhibitor0.8821
CYP450 2C9 substrateNon-substrate0.7816
CYP450 2D6 substrateNon-substrate0.6393
CYP450 3A4 substrateNon-substrate0.5278
CYP450 1A2 substrateInhibitor0.8927
CYP450 2C9 inhibitorInhibitor0.8487
CYP450 2D6 inhibitorNon-inhibitor0.8741
CYP450 2C19 inhibitorInhibitor0.5911
CYP450 3A4 inhibitorNon-inhibitor0.6255
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7157
Ames testNon AMES toxic0.6864
CarcinogenicityNon-carcinogens0.7589
BiodegradationNot ready biodegradable0.9506
Rat acute toxicity2.5553 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9795
hERG inhibition (predictor II)Non-inhibitor0.8091
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Carriers

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
  1. 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 on September 15, 2010 21:28 / Updated on June 12, 2020 16:52