Identification
NameTetra(Imidazole)Diaquacopper (Ii)
Accession NumberDB03840  (EXPT01866)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 367.854
Monoisotopic: 367.069222875
Chemical FormulaC12H16CuN8O2
InChI KeyQHMVDLPUUJNKGZ-UHFFFAOYSA-N
InChI
InChI=1S/4C3H3N2.Cu.2H2O/c4*1-2-5-3-4-1;;;/h4*1-3H;;2*1H2/q4*-1;+4;;
IUPAC Name
λ⁴-copper(4+) ion tetrakis(1H-imidazol-1-ide) dihydrate
SMILES
O.O.[Cu+4].[N-]1C=CN=C1.[N-]1C=CN=C1.[N-]1C=CN=C1.[N-]1C=CN=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
AzurinProteinunknownNot AvailablePseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)P00282 details
Related Articles
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.12 mg/mLALOGPS
logP0.47ALOGPS
logP-0.15ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)13.4ChemAxon
pKa (Strongest Basic)6.97ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.62 m3·mol-1ChemAxon
Polarizability6.18 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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 inhibitorNon-inhibitor0.911
CYP450 2D6 inhibitorNon-inhibitor0.9129
CYP450 2C19 inhibitorNon-inhibitor0.8768
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
ClassificationNot classified

Targets

Kind
Protein
Organism
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Transfers electrons from cytochrome c551 to cytochrome oxidase.
Gene Name:
azu
Uniprot ID:
P00282
Molecular Weight:
16008.315 Da
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:17139284 ]
  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:17016423 ]
Drug created on June 13, 2005 07:24 / Updated on June 11, 2017 20:50