Tricarbonyl(1,10-phenanthroline)rhenium(1+)
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Identification
- Generic Name
- Tricarbonyl(1,10-phenanthroline)rhenium(1+)
- DrugBank Accession Number
- DB04100
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 450.446
Monoisotopic: 451.00869 - Chemical Formula
- C15H8N2O3Re
- Synonyms
- (1,10 phenanthroline)-(tri-carbon monoxide) rhenium (I)
- tricarbonyl(1,10-phenanthroline)rhenium(I)
Pharmacology
- Indication
Not Available
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- 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 / Pyridines and derivatives / Benzenoids / Heteroaromatic compounds / Organic transition metal salts / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxygen compounds / Hydrocarbon derivatives show 1 more
- Substituents
- 1,10-phenanthroline / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Organic cation / Organic nitrogen compound / Organic oxygen compound / Organic salt show 5 more
- Molecular Framework
- Not Available
- External Descriptors
- rhenium coordination entity (CHEBI:49851)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XCPVAMYUZCTTHM-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H8N2.3CO.Re/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;/h1-8H;;;;/q;;;;+1
- IUPAC Name
- 15,15,15-tris(hydroxymethyl)-1lambda4,12lambda4-diaza-15-rhenatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-ylium
- SMILES
- [O]#C[Re+]1(C#[O])(C#[O])[N]2=CC=CC3=C2C2=C(C=CC=[N]12)C=C3
References
- General References
- Not Available
- External Links
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 2.03 mg/mL ALOGPS logP 2.37 ALOGPS logS -2.4 ALOGPS Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 38.42 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 131.6 m3·mol-1 Chemaxon Polarizability 28.37 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5212 Blood Brain Barrier + 0.9698 Caco-2 permeable - 0.5347 P-glycoprotein substrate Non-substrate 0.6623 P-glycoprotein inhibitor I Non-inhibitor 0.9532 P-glycoprotein inhibitor II Non-inhibitor 0.9697 Renal organic cation transporter Non-inhibitor 0.8351 CYP450 2C9 substrate Non-substrate 0.783 CYP450 2D6 substrate Non-substrate 0.8376 CYP450 3A4 substrate Non-substrate 0.6933 CYP450 1A2 substrate Non-inhibitor 0.5628 CYP450 2C9 inhibitor Non-inhibitor 0.8739 CYP450 2D6 inhibitor Non-inhibitor 0.8962 CYP450 2C19 inhibitor Non-inhibitor 0.7749 CYP450 3A4 inhibitor Non-inhibitor 0.7031 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7799 Ames test Non AMES toxic 0.5689 Carcinogenicity Non-carcinogens 0.8951 Biodegradation Not ready biodegradable 0.9817 Rat acute toxicity 2.3635 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9359 hERG inhibition (predictor II) Non-inhibitor 0.9303
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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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
Transporters
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Inhibitor
- General Function
- Organic anion transmembrane transporter activity
- Specific Function
- Mediates hepatobiliary excretion of numerous organic anions. May function as a cellular cisplatin transporter.
- Gene Name
- ABCC2
- Uniprot ID
- Q92887
- Uniprot Name
- Canalicular multispecific organic anion transporter 1
- Molecular Weight
- 174205.64 Da
References
- Akhteruzzaman S, Kato Y, Hisaka A, Sugiyama Y: Primary active transport of peptidic endothelin antagonists by rat hepatic canalicular membrane. J Pharmacol Exp Ther. 1999 Feb;288(2):575-81. [Article]
Drug created at June 13, 2005 13:24 / Updated at October 16, 2020 03:34