Tetra(Imidazole)Diaquacopper (Ii)

Identification

Generic Name
Tetra(Imidazole)Diaquacopper (Ii)
DrugBank Accession Number
DB03840
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 367.854
Monoisotopic: 367.069222875
Chemical Formula
C12H16CuN8O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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
lambda4-copper(4+) 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

References

General References
Not Available
PubChem Compound
49874334
PubChem Substance
46508655
PDBe Ligand
IME
PDB Entries
1jzf / 1jzi / 1jzj

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Charge0Chemaxon
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
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52