Cu-Cyclam

Identification

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Name
Cu-Cyclam
Accession Number
DB03189  (EXPT02191)
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: 263.87
Monoisotopic: 263.129697867
Chemical Formula
C10H24CuN4
InChI Key
LXENXYBNGDTDRA-UHFFFAOYSA-N
InChI
InChI=1S/C10H24N4.Cu/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h11-14H,1-10H2;
IUPAC Name
1,4,8,11-tetraazacyclotetradecane copper
SMILES
[Cu].C1CNCCNCCCNCCNC1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULysozyme CNot AvailableHumans
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
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

References

General References
Not Available
External Links
PubChem Compound
131704233
PubChem Substance
46507299
ChemSpider
25058606
PDBe Ligand
MM1
PDB Entries
1yik

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 Solubility0.294 mg/mLALOGPS
logP-0.66ALOGPS
logP-1.3ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)10.3ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area48.12 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.63 m3·mol-1ChemAxon
Polarizability24.11 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9941
Blood Brain Barrier+0.9596
Caco-2 permeable+0.5147
P-glycoprotein substrateSubstrate0.6165
P-glycoprotein inhibitor INon-inhibitor0.6423
P-glycoprotein inhibitor IINon-inhibitor0.8783
Renal organic cation transporterInhibitor0.6978
CYP450 2C9 substrateNon-substrate0.8505
CYP450 2D6 substrateNon-substrate0.6324
CYP450 3A4 substrateNon-substrate0.6004
CYP450 1A2 substrateNon-inhibitor0.7552
CYP450 2C9 inhibitorNon-inhibitor0.8901
CYP450 2D6 inhibitorNon-inhibitor0.8598
CYP450 2C19 inhibitorNon-inhibitor0.8317
CYP450 3A4 inhibitorNon-inhibitor0.9514
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7449
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.9422
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5342 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5265
hERG inhibition (predictor II)Non-inhibitor0.7803
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Lysozyme activity
Specific Function
Lysozymes have primarily a bacteriolytic function; those in tissues and body fluids are associated with the monocyte-macrophage system and enhance the activity of immunoagents.
Gene Name
LYZ
Uniprot ID
P61626
Uniprot Name
Lysozyme C
Molecular Weight
16536.885 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]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on February 06, 2020 11:40