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Identification
Name3',5'-Dinitro-N-Acetyl-L-Thyronine
Accession NumberDB03239  (EXPT02474)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 405.3157
Monoisotopic: 405.080829093
Chemical FormulaC17H15N3O9
InChI KeyInChIKey=VZSQTOXQXPKQJX-ZDUSSCGKSA-N
InChI
InChI=1S/C17H15N3O9/c1-9(21)18-13(17(23)24)6-10-2-4-11(5-3-10)29-12-7-14(19(25)26)16(22)15(8-12)20(27)28/h2-5,7-8,13,22H,6H2,1H3,(H,18,21)(H,23,24)/t13-/m0/s1
IUPAC Name
(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-dinitrophenoxy)phenyl]propanoic acid
SMILES
[H][C@@](CC1=CC=C(OC2=CC(=C(O)C(=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1)(NC(C)=O)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentN-acyl-alpha Amino Acids
Alternative parentsPhenylpropanoic Acids; Diarylethers; Nitrophenols and Derivatives; Amphetamines and Derivatives; Nitrobenzenes; Aminophenols; Phenol Ethers; Amino Fatty Acids; Nitronic Acids; Nitro Compounds; Polyols; Secondary Carboxylic Acid Amides; Enolates; Carboxylic Acids; Polyamines; Enols; Organic Oxoazanium Compounds
Substituents3-phenylpropanoic-acid; diaryl ether; nitrophenol derivative; amphetamine or derivative; nitrobenzene; phenol ether; aminophenol; phenol derivative; benzene; nitro compound; polyol; secondary carboxylic acid amide; nitronic acid; carboxamide group; organic oxoazanium; enolate; polyamine; ether; carboxylic acid; enol; organonitrogen compound; amine
Classification descriptionThis compound belongs to the n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom.
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 + 0.6267
Blood Brain Barrier - 0.7272
Caco-2 permeable - 0.5825
P-glycoprotein substrate Non-substrate 0.5639
P-glycoprotein inhibitor I Non-inhibitor 0.8008
P-glycoprotein inhibitor II Non-inhibitor 0.7999
Renal organic cation transporter Non-inhibitor 0.9381
CYP450 2C9 substrate Non-substrate 0.662
CYP450 2D6 substrate Non-substrate 0.847
CYP450 3A4 substrate Substrate 0.5297
CYP450 1A2 substrate Non-inhibitor 0.6768
CYP450 2C9 substrate Inhibitor 0.6589
CYP450 2D6 substrate Non-inhibitor 0.8858
CYP450 2C19 substrate Non-inhibitor 0.5053
CYP450 3A4 substrate Inhibitor 0.577
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6363
Ames test Non AMES toxic 0.6117
Carcinogenicity Non-carcinogens 0.6897
Biodegradation Not ready biodegradable 0.9036
Rat acute toxicity 2.5664 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.939
hERG inhibition (predictor II) Non-inhibitor 0.8115
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility8.94e-03 g/lALOGPS
logP2.85ALOGPS
logP1.97ChemAxon
logS-4.7ALOGPS
pKa (strongest acidic)2.96ChemAxon
pKa (strongest basic)-1.5ChemAxon
physiological charge-2ChemAxon
hydrogen acceptor count8ChemAxon
hydrogen donor count3ChemAxon
polar surface area187.5ChemAxon
rotatable bond count8ChemAxon
refractivity97.43ChemAxon
polarizability36.92ChemAxon
number of rings2ChemAxon
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 Compound449394
PubChem Substance46507212
ChemSpider395939
HETP28
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Transthyretin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Transthyretin P02766 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. 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 June 13, 2005 07:24 / Updated on September 16, 2013 17:20