Dibromotyrosine

Identification

Name
Dibromotyrosine
Accession Number
DB07637
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 338.981
Monoisotopic: 336.894918453
Chemical Formula
C9H9Br2NO3
Synonyms
  • 3,5-dibromo-L-tyrosine

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UErythropoietin receptorNot AvailableHumans
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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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.
DrugInteraction
AbciximabDibromotyrosine may increase the anticoagulant activities of Abciximab.
AcalabrutinibThe therapeutic efficacy of Dibromotyrosine can be decreased when used in combination with Acalabrutinib.
AcebutololThe risk or severity of adverse effects can be increased when Acebutolol is combined with Dibromotyrosine.
AcenocoumarolDibromotyrosine may increase the anticoagulant activities of Acenocoumarol.
AcetohexamideThe therapeutic efficacy of Acetohexamide can be decreased when used in combination with Dibromotyrosine.
AcetyldigitoxinThe serum concentration of Acetyldigitoxin can be increased when it is combined with Dibromotyrosine.
Acetylsalicylic acidDibromotyrosine may increase the anticoagulant activities of Acetylsalicylic acid.
AfatinibThe therapeutic efficacy of Dibromotyrosine can be decreased when used in combination with Afatinib.
AldesleukinThe therapeutic efficacy of Dibromotyrosine can be decreased when used in combination with Aldesleukin.
AlectinibThe therapeutic efficacy of Dibromotyrosine can be decreased when used in combination with Alectinib.
Additional Data Available
  • Extended Description
    Extended Description

    Extended description of the mechanism of action and particular properties of each drug interaction.

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  • Severity
    Severity

    A severity rating for each drug interaction, from minor to major.

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  • Evidence Level
    Evidence Level

    A rating for the strength of the evidence supporting each drug interaction.

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  • Action
    Action

    An effect category for each drug interaction. Know how this interaction affects the subject drug.

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Food Interactions
Not Available

Products

Categories

ATC Codes
H03BX02 — Dibromotyrosine
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as tyrosine and derivatives. These are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Tyrosine and derivatives
Alternative Parents
Phenylalanine and derivatives / Phenylpropanoic acids / Amphetamines and derivatives / L-alpha-amino acids / O-bromophenols / Aralkylamines / Bromobenzenes / Aryl bromides / Amino acids / Carboxylic acids
show 7 more
Substituents
2-bromophenol / 2-halophenol / 3-phenylpropanoic-acid / Alpha-amino acid / Amine / Amino acid / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Aryl bromide
show 23 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
non-proteinogenic L-alpha-amino acid, bromoamino acid, dihalogenated L-tyrosine (CHEBI:28335)

Chemical Identifiers

UNII
QD49LEP46E
CAS number
300-38-9
InChI Key
COESHZUDRKCEPA-ZETCQYMHSA-N
InChI
InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
IUPAC Name
(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
SMILES
[H][[email protected]](N)(CC1=CC(Br)=C(O)C(Br)=C1)C(O)=O

References

General References
Not Available
KEGG Compound
C03224
PubChem Compound
67532
PubChem Substance
99444108
ChemSpider
60854
ChEBI
28335
ChEMBL
CHEMBL1232132
ZINC
ZINC000000057299
PDBe Ligand
DBY
Wikipedia
Dibromotyrosine
PDB Entries
1eba / 4tpg / 4tph

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 Solubility0.121 mg/mLALOGPS
logP-0.27ALOGPS
logP0.048ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)0.36ChemAxon
pKa (Strongest Basic)9.44ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity62.34 m3·mol-1ChemAxon
Polarizability24.94 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9754
Blood Brain Barrier-0.765
Caco-2 permeable-0.557
P-glycoprotein substrateNon-substrate0.6462
P-glycoprotein inhibitor INon-inhibitor0.9785
P-glycoprotein inhibitor IINon-inhibitor0.9936
Renal organic cation transporterNon-inhibitor0.9116
CYP450 2C9 substrateNon-substrate0.8679
CYP450 2D6 substrateNon-substrate0.8613
CYP450 3A4 substrateNon-substrate0.7483
CYP450 1A2 substrateNon-inhibitor0.9044
CYP450 2C9 inhibitorNon-inhibitor0.907
CYP450 2D6 inhibitorNon-inhibitor0.9402
CYP450 2C19 inhibitorNon-inhibitor0.9065
CYP450 3A4 inhibitorNon-inhibitor0.841
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9363
Ames testNon AMES toxic0.7763
CarcinogenicityNon-carcinogens0.9078
BiodegradationNot ready biodegradable0.8305
Rat acute toxicity2.5287 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9726
hERG inhibition (predictor II)Non-inhibitor0.9381
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
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-004i-9023000000-463da31419d417f80895
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-01ox-0291000000-a3ec8eadea41c7209dfd

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Identical protein binding
Specific Function
Receptor for erythropoietin. Mediates erythropoietin-induced erythroblast proliferation and differentiation. Upon EPO stimulation, EPOR dimerizes triggering the JAK2/STAT5 signaling cascade. In som...
Gene Name
EPOR
Uniprot ID
P19235
Uniprot Name
Erythropoietin receptor
Molecular Weight
55064.725 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. [PubMed:10592235]

Drug created on September 15, 2010 15:24 / Updated on June 12, 2020 10:52

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