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Identification
NameTetra(Imidazole)Diaquacopper (Ii)
Accession NumberDB03840  (EXPT01866)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 365.838
Monoisotopic: 365.053572811
Chemical FormulaC12H14CuN8O2
InChI KeyInChIKey=VETHGFFXZOQEIU-UHFFFAOYSA-L
InChI
InChI=1S/4C3H3N2.Cu.2H2O/c4*1-2-5-3-4-1;;;/h4*1-3H;;2*1H2/q4*-1;+8;;/p-2
IUPAC Name
dihydroxytetrakis(1H-imidazol-1-yl)copperbis(ylium)
SMILES
O[Cu++](O)(N1C=CN=C1)(N1C=CN=C1)(N1C=CN=C1)N1C=CN=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassAzoles
SubclassImidazoles
Direct parentN-substituted Imidazoles
Alternative parentsPolyamines
Substituentspolyamine; organonitrogen compound
Classification descriptionThis compound belongs to the n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
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 + 0.5145
Blood Brain Barrier + 0.9734
Caco-2 permeable - 0.5589
P-glycoprotein substrate Non-substrate 0.8418
P-glycoprotein inhibitor I Non-inhibitor 0.9652
P-glycoprotein inhibitor II Non-inhibitor 0.9835
Renal organic cation transporter Non-inhibitor 0.9114
CYP450 2C9 substrate Non-substrate 0.75
CYP450 2D6 substrate Non-substrate 0.8342
CYP450 3A4 substrate Non-substrate 0.7372
CYP450 1A2 substrate Non-inhibitor 0.835
CYP450 2C9 substrate Non-inhibitor 0.911
CYP450 2D6 substrate Non-inhibitor 0.9129
CYP450 2C19 substrate Non-inhibitor 0.8768
CYP450 3A4 substrate Non-inhibitor 0.9188
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9805
Ames test Non AMES toxic 0.6978
Carcinogenicity Non-carcinogens 0.8698
Biodegradation Ready biodegradable 0.5851
Rat acute toxicity 2.2295 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9335
hERG inhibition (predictor II) Non-inhibitor 0.8962
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
logP-2.7ChemAxon
pKa (strongest acidic)12.38ChemAxon
pKa (strongest basic)6.68ChemAxon
physiological charge2ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count2ChemAxon
polar surface area111.74ChemAxon
rotatable bond count4ChemAxon
refractivity83.62ChemAxon
polarizability30.4ChemAxon
number of rings4ChemAxon
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 Compound4635325
PubChem Substance46508655
ChemSpider22252497
HETIME
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Azurin

Kind: protein

Organism: Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)

Pharmacological action: unknown

Components

Name UniProt ID Details
Azurin P00282 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

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:22