NAV

2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide

Identification

Generic Name
2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide
DrugBank Accession Number
DB07694
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 439.914
Monoisotopic: 436.822059181
Chemical Formula
C13H7Br2Cl2NO2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
2-halobenzoic acids and derivatives / 3-halobenzoic acids and derivatives / Benzamides / Benzoyl derivatives / Dichlorobenzenes / O-bromophenols / Bromobenzenes / Aryl bromides / Aryl chlorides / Vinylogous halides
show 8 more
Substituents
1,4-dichlorobenzene / 2-bromophenol / 2-halobenzoic acid or derivatives / 2-halophenol / 3-halobenzoic acid or derivatives / Aromatic homomonocyclic compound / Aryl bromide / Aryl chloride / Aryl halide / Benzamide
show 22 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
IFLWCZRMFPKYBN-UHFFFAOYSA-N
InChI
InChI=1S/C13H7Br2Cl2NO2/c14-9-4-7(5-10(15)12(9)19)18-13(20)8-3-6(16)1-2-11(8)17/h1-5,19H,(H,18,20)
IUPAC Name
2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide
SMILES
OC1=C(Br)C=C(NC(=O)C2=CC(Cl)=CC=C2Cl)C=C1Br

References

General References
Not Available
PubChem Compound
5119267
PubChem Substance
99444165
ChemSpider
4294043
ChEMBL
CHEMBL489285
ZINC
ZINC000032116602
PDBe Ligand
DZ2
PDB Entries
3eso

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 Solubility0.000962 mg/mLALOGPS
logP5.96ALOGPS
logP5.51Chemaxon
logS-5.7ALOGPS
pKa (Strongest Acidic)6.72Chemaxon
pKa (Strongest Basic)-4.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area49.33 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity88.43 m3·mol-1Chemaxon
Polarizability32.6 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9924
Blood Brain Barrier+0.9763
Caco-2 permeable+0.7828
P-glycoprotein substrateNon-substrate0.8412
P-glycoprotein inhibitor INon-inhibitor0.9251
P-glycoprotein inhibitor IINon-inhibitor0.9478
Renal organic cation transporterNon-inhibitor0.8756
CYP450 2C9 substrateNon-substrate0.7422
CYP450 2D6 substrateNon-substrate0.6622
CYP450 3A4 substrateSubstrate0.5204
CYP450 1A2 substrateInhibitor0.9098
CYP450 2C9 inhibitorInhibitor0.8638
CYP450 2D6 inhibitorNon-inhibitor0.8853
CYP450 2C19 inhibitorInhibitor0.7729
CYP450 3A4 inhibitorInhibitor0.5
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7592
Ames testNon AMES toxic0.5861
CarcinogenicityNon-carcinogens0.7172
BiodegradationNot ready biodegradable0.9654
Rat acute toxicity2.5104 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9683
hERG inhibition (predictor II)Non-inhibitor0.8235
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-MSsplash10-00di-0920000000-e131f88ba132975aadb2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-2e3b4f684a0a7716bad5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001r-9030600000-5d0ae140e16657a3d31e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0100900000-d896290266dac34222ba
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9020000000-cc14193bd9a3cbd93126
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-596760f3f81c94b0aab5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-2bd972aa587c19bdd5ea
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]-163.79387
predicted
DeepCCS 1.0 (2019)
[M+H]+166.15187
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.24503
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