4,7-Dimethyl-[1,10]Phenanthroline
Star0
Identification
- Generic Name
- 4,7-Dimethyl-[1,10]Phenanthroline
- DrugBank Accession Number
- DB02586
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 208.2585
Monoisotopic: 208.100048394 - Chemical Formula
- C14H12N2
- Synonyms
- Not Available
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 UAzurin Not Available Pseudomonas 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
- 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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- 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 / Methylpyridines / Benzenoids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- 1,10-phenanthroline / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Methylpyridine / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- P3YJ54Z8ZO
- CAS number
- 3248-05-3
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 72792
- PubChem Substance
- 46508081
- ChemSpider
- 65628
- BindingDB
- 50401348
- ChEMBL
- CHEMBL593442
- ZINC
- ZINC000000120461
- PDBe Ligand
- DPT
- PDB Entries
- 1i53
Clinical Trials
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 water solubility 22.4 mg/L (at 25 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) - Predicted Properties
Property Value Source Water Solubility 0.0248 mg/mL ALOGPS logP 3.27 ALOGPS logP 3.32 Chemaxon logS -3.9 ALOGPS pKa (Strongest Basic) 5.59 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 63.98 m3·mol-1 Chemaxon Polarizability 23.5 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 + 0.9909 Blood Brain Barrier + 0.9784 Caco-2 permeable - 0.5501 P-glycoprotein substrate Non-substrate 0.5702 P-glycoprotein inhibitor I Non-inhibitor 0.803 P-glycoprotein inhibitor II Non-inhibitor 0.9803 Renal organic cation transporter Non-inhibitor 0.8069 CYP450 2C9 substrate Non-substrate 0.8479 CYP450 2D6 substrate Non-substrate 0.8367 CYP450 3A4 substrate Non-substrate 0.7213 CYP450 1A2 substrate Inhibitor 0.8042 CYP450 2C9 inhibitor Non-inhibitor 0.9782 CYP450 2D6 inhibitor Non-inhibitor 0.9044 CYP450 2C19 inhibitor Non-inhibitor 0.7984 CYP450 3A4 inhibitor Non-inhibitor 0.6725 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7156 Ames test AMES toxic 0.8217 Carcinogenicity Non-carcinogens 0.9325 Biodegradation Not ready biodegradable 0.9911 Rat acute toxicity 2.0713 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9728 hERG inhibition (predictor II) Non-inhibitor 0.8287
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-1970000000-c80e64e8db4cbf55f4ac Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0090000000-e7ff3ca82b6f86b13bb7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0090000000-6cfaf55c065a6dd6dd2b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0090000000-f1744be203f14f6d3700 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0090000000-5f9f00efdaed631939ed Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-0900000000-cf128d2f958941358a12 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0690000000-7cab4ad7133256d6ff35 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 152.8352765 predictedDarkChem Lite v0.1.0 [M-H]- 148.36568 predictedDeepCCS 1.0 (2019) [M+H]+ 153.4537765 predictedDarkChem Lite v0.1.0 [M+H]+ 150.72368 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.34425 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsAzurin
- 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
- 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 August 01, 2020 13:43