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Identification
Name3,5 DIBROMOTYROSINE
Accession NumberDB07637
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 338.981
Monoisotopic: 336.894918453
Chemical FormulaC9H9Br2NO3
InChI KeyInChIKey=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][C@](N)(CC1=CC(Br)=C(O)C(Br)=C1)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassPhenylpropanoids and Polyketides
ClassPhenylpropanoic Acids
SubclassNot Available
Direct parentPhenylpropanoic Acids
Alternative parentsAlpha Amino Acids and Derivatives; Amphetamines and Derivatives; o-Bromophenols; Amino Fatty Acids; Bromobenzenes; Aryl Bromides; Polyols; Polyamines; Enols; Enolates; Carboxylic Acids; Monoalkylamines; Organobromides
Substituents2-bromophenol; 2-halophenol; bromobenzene; phenol derivative; aryl halide; benzene; aryl bromide; polyol; enolate; carboxylic acid derivative; carboxylic acid; enol; polyamine; organobromide; primary aliphatic amine; primary amine; amine; organonitrogen compound; organohalogen
Classification descriptionThis compound belongs to the phenylpropanoic acids. These are compounds whose structure contain a benzene ring conjugated to a propanoic acid.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Non-inhibitor 0.907
CYP450 2D6 substrate Non-inhibitor 0.9402
CYP450 2C19 substrate Non-inhibitor 0.9065
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.21e-01 g/lALOGPS
logP-0.27ALOGPS
logP0.048ChemAxon
logS-3.5ALOGPS
pKa (strongest acidic)0.36ChemAxon
pKa (strongest basic)9.44ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count3ChemAxon
polar surface area83.55ChemAxon
rotatable bond count3ChemAxon
refractivity62.34ChemAxon
polarizability24.94ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound67532
PubChem Substance99444108
ChemSpider60854
ChEBI28335
ChEMBL
HETDBY
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Erythropoietin receptor

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Erythropoietin receptor P19235 Details

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

Comments
Drug created on September 15, 2010 15:24 / Updated on September 16, 2013 18:07