Tricarbonyl(1,10-phenanthroline)rhenium(1+)

Identification

Name
Tricarbonyl(1,10-phenanthroline)rhenium(1+)
Accession Number
DB04100
Description
Not Available
Type
Small Molecule
Groups
Experimental
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Structure
Thumb
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
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAzurinNot AvailablePseudomonas 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
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Toxicity
Not Available
Affected organisms
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
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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)

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
PubChem Compound
446592
PubChem Substance
46505489
ChemSpider
21865683
ChEBI
49851
PDBe Ligand
REP

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility2.03 mg/mLALOGPS
logP2.37ALOGPS
logS-2.4ALOGPS
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.42 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity131.6 m3·mol-1ChemAxon
Polarizability28.37 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5212
Blood Brain Barrier+0.9698
Caco-2 permeable-0.5347
P-glycoprotein substrateNon-substrate0.6623
P-glycoprotein inhibitor INon-inhibitor0.9532
P-glycoprotein inhibitor IINon-inhibitor0.9697
Renal organic cation transporterNon-inhibitor0.8351
CYP450 2C9 substrateNon-substrate0.783
CYP450 2D6 substrateNon-substrate0.8376
CYP450 3A4 substrateNon-substrate0.6933
CYP450 1A2 substrateNon-inhibitor0.5628
CYP450 2C9 inhibitorNon-inhibitor0.8739
CYP450 2D6 inhibitorNon-inhibitor0.8962
CYP450 2C19 inhibitorNon-inhibitor0.7749
CYP450 3A4 inhibitorNon-inhibitor0.7031
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7799
Ames testNon AMES toxic0.5689
CarcinogenicityNon-carcinogens0.8951
BiodegradationNot ready biodegradable0.9817
Rat acute toxicity2.3635 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9359
hERG inhibition (predictor II)Non-inhibitor0.9303
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not 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
Uniprot Name
Azurin
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]

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
  1. 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. [PubMed:9918561]

Drug created on June 13, 2005 07:24 / Updated on October 15, 2020 21:34

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