Tetra(Imidazole)Diaquacopper (Ii)

Identification

Name
Tetra(Imidazole)Diaquacopper (Ii)
Accession Number
DB03840  (EXPT01866)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 367.854
Monoisotopic: 367.069222875
Chemical Formula
C12H16CuN8O2
InChI Key
QHMVDLPUUJNKGZ-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAzurinNot AvailablePseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
49874334
PubChem Substance
46508655
HET
IME
PDB Entries
1jzf / 1jzi / 1jzj

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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
Spectra
Not Available

Taxonomy

Classification
Not 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
Uniprot Name
Azurin
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 December 01, 2017 15:19