Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 1,10-Phenanthroline
- DrugBank Accession Number
- DB02365
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1,10-Phenanthroline (DB02365)
- Weight
- Average: 180.2053
Monoisotopic: 180.068748266 - Chemical Formula
- C12H8N2
- Synonyms
- O-Phenanthroline
- External IDs
- NSC-203545
- NSC-4265
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMetallo-beta-lactamase L1 Not Available Pseudomonas maltophilia UMethyl-accepting chemotaxis protein II Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) - 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
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.
Drug Interaction Integrate drug-drug
interactions in your softwareAcebutolol 1,10-Phenanthroline may increase the bradycardic activities of Acebutolol. Acetylcholine The risk or severity of adverse effects can be increased when 1,10-Phenanthroline is combined with Acetylcholine. Aclidinium 1,10-Phenanthroline may increase the neuromuscular blocking activities of Aclidinium. Amantadine The therapeutic efficacy of Amantadine can be decreased when used in combination with 1,10-Phenanthroline. Amifampridine The risk or severity of adverse effects can be increased when 1,10-Phenanthroline is combined with Amifampridine. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chelating Agents
- Cholinergic Agents
- Cholinesterase Inhibitors
- Compounds used in a research, industrial, or household setting
- Cross-Linking Reagents
- Enzyme Inhibitors
- Heterocyclic Compounds, Fused-Ring
- Indicators and Reagents
- Intercalating Agents
- Iron Chelating Agents
- Laboratory Chemicals
- Neurotransmitter Agents
- Sequestering Agents
- Chemical TaxonomyProvided by Classyfire
- 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 / Pyridines and derivatives / Benzenoids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- 1,10-phenanthroline / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Pyridine
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- phenanthroline (CHEBI:44975) / a small molecule (O-PHENANTHROLINE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- W4X6ZO7939
- CAS number
- 66-71-7
- InChI Key
- DGEZNRSVGBDHLK-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
References
- Synthesis Reference
Judith N. Burstyn, Omar Green, Bhavesh A. Gandhi, "BIS(2,9-DI-TERT-BUTYL-1,10-PHENANTHROLINE)COPPER(I) COMPLEXES, METHODS OF SYNTHESIS, AND USES THEROF." U.S. Patent US20080206890, issued August 28, 2008.
US20080206890- General References
- Not Available
- External Links
- KEGG Compound
- C00604
- PubChem Compound
- 1318
- PubChem Substance
- 46505260
- ChemSpider
- 1278
- BindingDB
- 50092158
- 1872047
- ChEBI
- 44975
- ChEMBL
- CHEMBL415879
- ZINC
- ZINC000000164363
- PDBe Ligand
- PHN
- PDB Entries
- 1lih / 2fu7 / 2lig / 5tso / 5vj5 / 6lzo / 6r1l / 7bku / 7h5v / 7h5x … show 5 more
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 117 °C PhysProp boiling point (°C) > 300 °C PhysProp water solubility 2690 mg/L (at 25 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP 1.78 HANSCH,C ET AL. (1995) pKa 4.27 (at 20 °C) ALBERT,A ET AL. (1948) - Predicted Properties
Property Value Source Water Solubility 0.132 mg/mL ALOGPS logP 2.31 ALOGPS logP 2.29 Chemaxon logS -3.1 ALOGPS pKa (Strongest Basic) 4.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 25.78 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 53.9 m3·mol-1 Chemaxon Polarizability 19.26 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.9071 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.9025 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 139.7474167 predictedDarkChem Lite v0.1.0 [M-H]- 141.48868 predictedDeepCCS 1.0 (2019) [M+H]+ 140.7988167 predictedDarkChem Lite v0.1.0 [M+H]+ 143.86845 predictedDeepCCS 1.0 (2019) [M+Na]+ 140.3924167 predictedDarkChem Lite v0.1.0 [M+Na]+ 151.49944 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Pseudomonas maltophilia
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Has a high activity against imipenem.
- Gene Name
- Not Available
- Uniprot ID
- P52700
- Uniprot Name
- Metallo-beta-lactamase L1
- Molecular Weight
- 30800.635 Da
References
- 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. [Article]
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Transmembrane signaling receptor activity
- Specific Function
- Receptor for the attractant L-aspartate and related amino and dicarboxylic acids. Tar mediates taxis away from the repellents cobalt and nickel. Unlike in E.coli tar, it does not mediates maltose t...
- Gene Name
- tar
- Uniprot ID
- P02941
- Uniprot Name
- Methyl-accepting chemotaxis protein II
- Molecular Weight
- 59613.55 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15