Dibromotyrosine
Identification
- Name
- Dibromotyrosine
- Accession Number
- DB07637
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Dibromotyrosine (DB07637)
- 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.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UErythropoietin receptor Not Available Humans - 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.
Learn More- 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.
Drug Interaction Unlock Additional DataAbciximab Dibromotyrosine may increase the anticoagulant activities of Abciximab. Acalabrutinib The therapeutic efficacy of Dibromotyrosine can be decreased when used in combination with Acalabrutinib. Acebutolol The risk or severity of adverse effects can be increased when Acebutolol is combined with Dibromotyrosine. Acenocoumarol Dibromotyrosine may increase the anticoagulant activities of Acenocoumarol. Acetohexamide The therapeutic efficacy of Acetohexamide can be decreased when used in combination with Dibromotyrosine. Acetyldigitoxin The serum concentration of Acetyldigitoxin can be increased when it is combined with Dibromotyrosine. Acetylsalicylic acid Dibromotyrosine may increase the anticoagulant activities of Acetylsalicylic acid. Afatinib The therapeutic efficacy of Dibromotyrosine can be decreased when used in combination with Afatinib. Aldesleukin The therapeutic efficacy of Dibromotyrosine can be decreased when used in combination with Aldesleukin. Alectinib The therapeutic efficacy of Dibromotyrosine can be decreased when used in combination with Alectinib. Additional Data Available- Extended DescriptionExtended Description
Extended description of the mechanism of action and particular properties of each drug interaction.
Learn more - Severity
- Evidence Level
- ActionAction
An effect category for each drug interaction. Know how this interaction affects the subject drug.
Learn more
- 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
- External Links
- 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
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
Property Value Source Water Solubility 0.121 mg/mL ALOGPS logP -0.27 ALOGPS logP 0.048 ChemAxon logS -3.4 ALOGPS pKa (Strongest Acidic) 0.36 ChemAxon pKa (Strongest Basic) 9.44 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 83.55 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 62.34 m3·mol-1 ChemAxon Polarizability 24.94 Å3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9754 Blood Brain Barrier - 0.765 Caco-2 permeable - 0.557 P-glycoprotein substrate Non-substrate 0.6462 P-glycoprotein inhibitor I Non-inhibitor 0.9785 P-glycoprotein inhibitor II Non-inhibitor 0.9936 Renal organic cation transporter Non-inhibitor 0.9116 CYP450 2C9 substrate Non-substrate 0.8679 CYP450 2D6 substrate Non-substrate 0.8613 CYP450 3A4 substrate Non-substrate 0.7483 CYP450 1A2 substrate Non-inhibitor 0.9044 CYP450 2C9 inhibitor Non-inhibitor 0.907 CYP450 2D6 inhibitor Non-inhibitor 0.9402 CYP450 2C19 inhibitor Non-inhibitor 0.9065 CYP450 3A4 inhibitor Non-inhibitor 0.841 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9363 Ames test Non AMES toxic 0.7763 Carcinogenicity Non-carcinogens 0.9078 Biodegradation Not ready biodegradable 0.8305 Rat acute toxicity 2.5287 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9726 hERG inhibition (predictor II) Non-inhibitor 0.9381
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available LC-MS/MS Spectrum - LC-ESI-QTOF , negative LC-MS/MS splash10-004i-9023000000-463da31419d417f80895 LC-MS/MS Spectrum - LC-ESI-QTOF , positive LC-MS/MS splash10-01ox-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
- 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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