4,7-Dimethyl-[1,10]Phenanthroline

Identification

Name
4,7-Dimethyl-[1,10]Phenanthroline
Accession Number
DB02586  (EXPT01261)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
3248-05-3
Weight
Average: 208.2585
Monoisotopic: 208.100048394
Chemical Formula
C14H12N2
InChI Key
JIVLDFFWTQYGSR-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3
IUPAC Name
4,7-dimethyl-1,10-phenanthroline
SMILES
CC1=CC=NC2=C3N=CC=C(C)C3=CC=C12

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
72792
PubChem Substance
46508081
ChemSpider
65628
BindingDB
50401348
ChEMBL
CHEMBL593442
HET
DPT
PDB Entries
1i53

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
PropertyValueSource
water solubility22.4 mg/L (at 25 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
Predicted Properties
PropertyValueSource
Water Solubility0.0248 mg/mLALOGPS
logP3.27ALOGPS
logP3.32ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)5.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity63.98 m3·mol-1ChemAxon
Polarizability23.5 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9909
Blood Brain Barrier+0.9784
Caco-2 permeable-0.5501
P-glycoprotein substrateNon-substrate0.5702
P-glycoprotein inhibitor INon-inhibitor0.803
P-glycoprotein inhibitor IINon-inhibitor0.9803
Renal organic cation transporterNon-inhibitor0.8069
CYP450 2C9 substrateNon-substrate0.8479
CYP450 2D6 substrateNon-substrate0.8367
CYP450 3A4 substrateNon-substrate0.7213
CYP450 1A2 substrateInhibitor0.8042
CYP450 2C9 inhibitorNon-inhibitor0.9782
CYP450 2D6 inhibitorNon-inhibitor0.9044
CYP450 2C19 inhibitorNon-inhibitor0.7984
CYP450 3A4 inhibitorNon-inhibitor0.6725
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7156
Ames testAMES toxic0.8217
CarcinogenicityNon-carcinogens0.9325
BiodegradationNot ready biodegradable0.9911
Rat acute toxicity2.0713 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9728
hERG inhibition (predictor II)Non-inhibitor0.8287
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 / Benzenoids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
1,10-phenanthroline / Quinoline / Methylpyridine / Benzenoid / Pyridine / Heteroaromatic compound / Azacycle / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

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]
  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 December 01, 2017 15:00