NAV

N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide

Identification

Generic Name
N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide
DrugBank Accession Number
DB07695
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 415.077
Monoisotopic: 412.926218581
Chemical Formula
C15H13Br2NO3
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 / Ortho cresols / O-bromophenols / Benzoyl derivatives / Bromobenzenes / Aryl bromides / Secondary carboxylic acid amides / Organopnictogen compounds / Organooxygen compounds
show 4 more
Substituents
2-bromophenol / 2-halophenol / Aromatic homomonocyclic compound / Aryl bromide / Aryl halide / Benzamide / Benzanilide / Benzoic acid or derivatives / Benzoyl / Bromobenzene
show 17 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
QS55UAN7H7
CAS number
Not Available
InChI Key
HHFKUQZPNITQLU-UHFFFAOYSA-N
InChI
InChI=1S/C15H13Br2NO3/c1-7-3-9(4-8(2)13(7)19)15(21)18-10-5-11(16)14(20)12(17)6-10/h3-6,19-20H,1-2H3,(H,18,21)
IUPAC Name
N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide
SMILES
CC1=CC(=CC(C)=C1O)C(=O)NC1=CC(Br)=C(O)C(Br)=C1

References

General References
Not Available
PubChem Compound
25210479
PubChem Substance
99444166
ChemSpider
23333934
ChEMBL
CHEMBL453137
ZINC
ZINC000040845789
PDBe Ligand
DZ3
PDB Entries
3esp

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 Solubility0.00882 mg/mLALOGPS
logP4.32ALOGPS
logP5.02Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)6.72Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area69.56 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity90.88 m3·mol-1Chemaxon
Polarizability34.89 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9892
Blood Brain Barrier+0.9232
Caco-2 permeable+0.7635
P-glycoprotein substrateNon-substrate0.7459
P-glycoprotein inhibitor INon-inhibitor0.9152
P-glycoprotein inhibitor IINon-inhibitor0.9405
Renal organic cation transporterNon-inhibitor0.9135
CYP450 2C9 substrateNon-substrate0.7569
CYP450 2D6 substrateNon-substrate0.6564
CYP450 3A4 substrateSubstrate0.5436
CYP450 1A2 substrateInhibitor0.8095
CYP450 2C9 inhibitorInhibitor0.8019
CYP450 2D6 inhibitorNon-inhibitor0.8718
CYP450 2C19 inhibitorInhibitor0.5856
CYP450 3A4 inhibitorInhibitor0.5334
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7714
Ames testNon AMES toxic0.5882
CarcinogenicityNon-carcinogens0.7032
BiodegradationNot ready biodegradable0.989
Rat acute toxicity2.3703 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9883
hERG inhibition (predictor II)Non-inhibitor0.7919
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-MSsplash10-0002-0910000000-73349b4e95e46072f6d0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-f7ad69337420aa9e274a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1000900000-ab4d10ed4da41db9318a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-0904100000-ec8a8410aec016d069fe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-9111300000-55e1837ecf017865854e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-1902000000-26bc09ea36133a232b9d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-bed0a5040b79a084c1b9
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]-171.70264
predicted
DeepCCS 1.0 (2019)
[M+H]+174.06064
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.3178
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