3,5,6,8-Tetramethyl-N-Methyl Phenanthrolinium

Identification

Name
3,5,6,8-Tetramethyl-N-Methyl Phenanthrolinium
Accession Number
DB02310  (EXPT03080)
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: 251.3462
Monoisotopic: 251.154823618
Chemical Formula
C17H19N2
InChI Key
FQTUZNACZKILMC-UHFFFAOYSA-N
InChI
InChI=1S/C17H19N2/c1-10-6-14-12(3)13(4)15-7-11(2)9-19(5)17(15)16(14)18-8-10/h6-9H,1-5H3/q+1
IUPAC Name
1,3,5,6,8-pentamethyl-1,10-phenanthrolin-1-ium
SMILES
CC1=CN=C2C(=C1)C(C)=C(C)C1=C2[N+](C)=CC(C)=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMethionine aminopeptidase 2Not 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
168131
PubChem Substance
46508662
ChemSpider
147071
PDBe Ligand
TNP

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 Solubility0.000205 mg/mLALOGPS
logP-1.6ALOGPS
logP0.042ChemAxon
logS-6.1ALOGPS
pKa (Strongest Basic)3.53ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area16.77 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity80.47 m3·mol-1ChemAxon
Polarizability30.34 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6248
Blood Brain Barrier+0.9702
Caco-2 permeable+0.7706
P-glycoprotein substrateNon-substrate0.6058
P-glycoprotein inhibitor INon-inhibitor0.6138
P-glycoprotein inhibitor IINon-inhibitor0.8653
Renal organic cation transporterNon-inhibitor0.7301
CYP450 2C9 substrateNon-substrate0.8238
CYP450 2D6 substrateNon-substrate0.6906
CYP450 3A4 substrateNon-substrate0.5495
CYP450 1A2 substrateNon-inhibitor0.6312
CYP450 2C9 inhibitorNon-inhibitor0.9443
CYP450 2D6 inhibitorInhibitor0.5
CYP450 2C19 inhibitorNon-inhibitor0.7734
CYP450 3A4 inhibitorNon-inhibitor0.6632
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6371
Ames testAMES toxic0.8203
CarcinogenicityNon-carcinogens0.9367
BiodegradationNot ready biodegradable0.9772
Rat acute toxicity2.5049 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9493
hERG inhibition (predictor II)Inhibitor0.5416
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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

Description
This compound belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Phenanthrolines
Sub Class
Not Available
Direct Parent
Phenanthrolines
Alternative Parents
Quinolines and derivatives / Methylpyridines / Pyridinium derivatives / Benzenoids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives / Organic cations
Substituents
1,10-phenanthroline / Quinoline / Methylpyridine / Benzenoid / Pyridinium / Pyridine / Heteroaromatic compound / Azacycle / Organic nitrogen compound / Organopnictogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Poly(a) rna binding
Specific Function
Cotranslationally removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala...
Gene Name
METAP2
Uniprot ID
P50579
Uniprot Name
Methionine aminopeptidase 2
Molecular Weight
52891.145 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 March 01, 2020 18:54

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