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Identification
Name1,10-Phenanthroline
Accession NumberDB02365  (EXPT02592)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number66-71-7
WeightAverage: 180.2053
Monoisotopic: 180.068748266
Chemical FormulaC12H8N2
InChI KeyDGEZNRSVGBDHLK-UHFFFAOYSA-N
InChI
InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
IUPAC Name
1,10-phenanthroline
SMILES
C1=CC2=CC=C3C=CC=NC3=C2N=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPhenanthrolines
SubclassNot Available
Direct parentPhenanthrolines
Alternative parentsQuinolines and Derivatives; Pyridines and Derivatives; Benzene and Substituted Derivatives; Polyamines
Substituentsquinoline; benzene; pyridine; polyamine; organonitrogen compound
Classification descriptionThis compound belongs to the 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.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 0.9879
Blood Brain Barrier + 0.9825
Caco-2 permeable - 0.5136
P-glycoprotein substrate Non-substrate 0.6487
P-glycoprotein inhibitor I Non-inhibitor 0.8831
P-glycoprotein inhibitor II Non-inhibitor 0.9805
Renal organic cation transporter Non-inhibitor 0.7775
CYP450 2C9 substrate Non-substrate 0.866
CYP450 2D6 substrate Non-substrate 0.8486
CYP450 3A4 substrate Non-substrate 0.7961
CYP450 1A2 substrate Inhibitor 0.9107
CYP450 2C9 substrate Non-inhibitor 0.9071
CYP450 2D6 substrate Non-inhibitor 0.9231
CYP450 2C19 substrate Non-inhibitor 0.9025
CYP450 3A4 substrate Non-inhibitor 0.831
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6111
Ames test AMES toxic 0.8512
Carcinogenicity Non-carcinogens 0.9476
Biodegradation Not ready biodegradable 0.9838
Rat acute toxicity 2.1323 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9681
hERG inhibition (predictor II) Non-inhibitor 0.8708
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point117 °CPhysProp
boiling point> 300 °CPhysProp
water solubility2690 mg/L (at 25 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP1.78HANSCH,C ET AL. (1995)
pKa4.27 (at 20 °C)ALBERT,A ET AL. (1948)
Predicted Properties
PropertyValueSource
Water Solubility0.132ALOGPS
logP2.31ALOGPS
logP2.29ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity53.9 m3·mol-1ChemAxon
Polarizability19.26 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra1D NMR
References
Synthesis Reference

Judith N. Burstyn, Omar Green, Bhavesh A. Gandhi, “BISCOPPER COMPLEXES, METHODS OF SYNTHESIS, AND USES THEROF.” U.S. Patent US20080206890, issued August 28, 2008.

US20080206890
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC00604
PubChem Compound1318
PubChem Substance46505260
ChemSpider1278
ChEBI476
ChEMBL
HETPHN
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Methyl-accepting chemotaxis protein II

Kind: protein

Organism: Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)

Pharmacological action: unknown

Components

Name UniProt ID Details
Methyl-accepting chemotaxis protein II P02941 Details

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
  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
  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

2. Metallo-beta-lactamase L1

Kind: protein

Organism: Pseudomonas maltophilia

Pharmacological action: unknown

Components

Name UniProt ID Details
Metallo-beta-lactamase L1 P52700 Details

References:

  1. 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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18