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Identification
NameIodo-Willardiine
Accession NumberDB02818  (EXPT01948)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 325.0606
Monoisotopic: 324.955949179
Chemical FormulaC7H8IN3O4
InChI KeyInChIKey=AXXYLTBQIQBTES-BYPYZUCNSA-N
InChI
InChI=1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1
IUPAC Name
(2S)-2-amino-3-(5-iodo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid
SMILES
N[C@@H](CN1C=C(I)C(=O)NC1=O)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentAlpha Amino Acids and Derivatives
Alternative parentsPyrimidones; Halopyrimidines; Hydropyrimidines; Aryl Iodides; Polyamines; Enolates; Carboxylic Acids; Organoiodides; Monoalkylamines
Substituentspyrimidone; halopyrimidine; aryl iodide; hydropyrimidine; aryl halide; pyrimidine; enolate; carboxylic acid; polyamine; organohalogen; organoiodide; primary aliphatic amine; primary amine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
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 - 0.677
Blood Brain Barrier - 0.8288
Caco-2 permeable - 0.7161
P-glycoprotein substrate Substrate 0.5065
P-glycoprotein inhibitor I Non-inhibitor 0.9813
P-glycoprotein inhibitor II Non-inhibitor 1.0
Renal organic cation transporter Non-inhibitor 0.9244
CYP450 2C9 substrate Non-substrate 0.8773
CYP450 2D6 substrate Non-substrate 0.85
CYP450 3A4 substrate Non-substrate 0.7109
CYP450 1A2 substrate Non-inhibitor 0.9045
CYP450 2C9 substrate Non-inhibitor 0.9579
CYP450 2D6 substrate Non-inhibitor 0.9232
CYP450 2C19 substrate Non-inhibitor 0.9295
CYP450 3A4 substrate Non-inhibitor 0.9828
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9911
Ames test Non AMES toxic 0.8002
Carcinogenicity Non-carcinogens 0.9026
Biodegradation Not ready biodegradable 0.9852
Rat acute toxicity 2.1168 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.967
hERG inhibition (predictor II) Non-inhibitor 0.9188
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility6.50e+00 g/lALOGPS
logP-1.2ALOGPS
logP-3ChemAxon
logS-1.7ALOGPS
pKa (strongest acidic)0.99ChemAxon
pKa (strongest basic)8.64ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count3ChemAxon
polar surface area112.73ChemAxon
rotatable bond count3ChemAxon
refractivity57.99ChemAxon
polarizability23.05ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound447196
PubChem Substance46506600
HETIWD
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Glutamate receptor 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glutamate receptor 2 P42262 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 17:19