NAV

N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide

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
3D
Similar Structures
Weight
Average: 399.077
Monoisotopic: 396.931303959
Chemical Formula
C15H13Br2NO2
Synonyms
Not Available
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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
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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 / 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
PubChem Compound
25210478
PubChem Substance
99444164
ChemSpider
23333758
ChEMBL
CHEMBL489657
ZINC
ZINC000040949497
PDBe Ligand
DZ1
PDB Entries
3esn

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 Solubility0.00213 mg/mLALOGPS
logP4.95ALOGPS
logP5.33Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)6.72Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area49.33 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity88.9 m3·mol-1Chemaxon
Polarizability33.24 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9882
Blood Brain Barrier+0.9583
Caco-2 permeable+0.8182
P-glycoprotein substrateNon-substrate0.7757
P-glycoprotein inhibitor INon-inhibitor0.8981
P-glycoprotein inhibitor IINon-inhibitor0.9306
Renal organic cation transporterNon-inhibitor0.8987
CYP450 2C9 substrateNon-substrate0.7553
CYP450 2D6 substrateNon-substrate0.5769
CYP450 3A4 substrateSubstrate0.5687
CYP450 1A2 substrateInhibitor0.863
CYP450 2C9 inhibitorInhibitor0.8975
CYP450 2D6 inhibitorNon-inhibitor0.8586
CYP450 2C19 inhibitorInhibitor0.6844
CYP450 3A4 inhibitorInhibitor0.5
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8008
Ames testAMES toxic0.5327
CarcinogenicityNon-carcinogens0.7031
BiodegradationNot ready biodegradable0.9844
Rat acute toxicity2.4359 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9825
hERG inhibition (predictor II)Non-inhibitor0.7499
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-MSsplash10-001i-0920000000-c3b3b120386dd93e42b3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0309000000-4f50da0ab1d0e966517c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dj-0095000000-a454313d3d81ad763368
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-057i-5910000000-29e293564e99588191c0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1419000000-111e1c25cba534f49cc1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9100000000-e2a29cb38f549188f74c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9600000000-8c89cda5b3d445bbc8a3
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-168.2993
predicted
DeepCCS 1.0 (2019)
[M+H]+170.6573
predicted
DeepCCS 1.0 (2019)
[M+Na]+176.75046
predicted
DeepCCS 1.0 (2019)

Carriers

Details1. Transthyretin
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 at September 15, 2010 21:25 / Updated at June 12, 2020 16:52