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Identification
Name4,7-Dimethyl-[1,10]Phenanthroline
Accession NumberDB02586  (EXPT01261)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS number3248-05-3
WeightAverage: 208.2585
Monoisotopic: 208.100048394
Chemical FormulaC14H12N2
InChI KeyInChIKey=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
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPhenanthrolines
Sub ClassNot Available
Direct ParentPhenanthrolines
Alternative Parents
Substituents
  • 1,10-phenanthroline
  • Quinoline
  • Methylpyridine
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
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 RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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
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 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23