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Identification
NameTetra(Imidazole)Diaquacopper (Ii)
Accession NumberDB03840  (EXPT01866)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 365.838
Monoisotopic: 365.053572811
Chemical FormulaC12H14CuN8O2
InChI KeyVETHGFFXZOQEIU-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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentN-substituted imidazoles
Alternative Parents
Substituents
  • N-substituted imidazole
  • Heteroaromatic compound
  • Azacycle
  • Organic metal salt
  • Hydrocarbon derivative
  • Organic copper salt
  • Organic transition metal salt
  • Organonitrogen compound
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.5145
Blood Brain Barrier+0.9734
Caco-2 permeable-0.5589
P-glycoprotein substrateNon-substrate0.8418
P-glycoprotein inhibitor INon-inhibitor0.9652
P-glycoprotein inhibitor IINon-inhibitor0.9835
Renal organic cation transporterNon-inhibitor0.9114
CYP450 2C9 substrateNon-substrate0.75
CYP450 2D6 substrateNon-substrate0.8342
CYP450 3A4 substrateNon-substrate0.7372
CYP450 1A2 substrateNon-inhibitor0.835
CYP450 2C9 substrateNon-inhibitor0.911
CYP450 2D6 substrateNon-inhibitor0.9129
CYP450 2C19 substrateNon-inhibitor0.8768
CYP450 3A4 substrateNon-inhibitor0.9188
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9805
Ames testNon AMES toxic0.6978
CarcinogenicityNon-carcinogens0.8698
BiodegradationReady biodegradable0.5851
Rat acute toxicity2.2295 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9335
hERG inhibition (predictor II)Non-inhibitor0.8962
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 Area111.74 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity83.62 m3·mol-1ChemAxon
Polarizability30.4 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

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

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