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lambda-bis(2,2'-bipyridine)-(5-methyl-2-2'-bipyridine)-C9-adamantane ruthenium (II)

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Data Packages
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Identification

Generic Name
lambda-bis(2,2'-bipyridine)-(5-methyl-2-2'-bipyridine)-C9-adamantane ruthenium (II)
DrugBank Accession Number
DB01663
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 873.1
Monoisotopic: 873.366808984
Chemical Formula
C50H57N7ORu
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCamphor 5-monooxygenaseNot AvailablePseudomonas putida
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

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 dihydropyridines. These are compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Hydropyridines
Direct Parent
Dihydropyridines
Alternative Parents
Carboximidic acids / Carbene-type 1,3-dipolar compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic salts / Hydrocarbon derivatives
Substituents
Aliphatic heteropolycyclic compound / Azacycle / Carbene-type 1,3-dipolar compound / Carboximidic acid / Carboximidic acid derivative / Dihydropyridine / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound / Organic salt
Molecular Framework
Not Available
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
IGSCYCAKHRXAKK-KBBCMHLPSA-N
InChI
InChI=1S/C30H41N3O.2C10H8N2.Ru/c1-21-10-12-31-27(14-21)28-20-22(11-13-32-28)8-6-4-2-3-5-7-9-29(34)33-30-25-16-23-15-24(18-25)19-26(30)17-23;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h10-14,20,23-26,30H,2-9,15-19H2,1H3,(H,33,34);2*1-8H;/q3*-2;+8/b28-27-;2*10-9-;/t23-,24+,25-,26+,30-;;;
IUPAC Name
12-(8-{[(1R,3S,5R,7S)-adamantan-2-yl]carbamoyl}octyl)-4-methyl-7,7',7'',9,9',9''-hexaaza-8-ruthena-8,8',8''-spiroter[tricyclo[7.4.0.0^{2,7}]tridecane]-1,1',1'',3,3',3'',5,5',5'',10,10',10'',12,12',12''-pentadecaene-8,8-bis(ylium)
SMILES
CC1=CC2=C3C=C(CCCCCCCCC(=O)N[C@H]4[C@H]5C[C@@H]6C[C@@H](C[C@H]4C6)C5)C=CN3[Ru++]34(N5C=CC=CC5=C5C=CC=CN35)(N3C=CC=CC3=C3C=CC=CN43)N2C=C1

References

General References
Not Available
PubChem Compound
23644225
PubChem Substance
46506338
ChemSpider
58829642
PDBe Ligand
DRB
PDB Entries
1qmq

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
Not Available
Predicted Properties
PropertyValueSource
logP9.78Chemaxon
pKa (Strongest Acidic)16.13Chemaxon
pKa (Strongest Basic)9.33Chemaxon
Physiological Charge3Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area48.54 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity250.4 m3·mol-1Chemaxon
Polarizability91.99 Å3Chemaxon
Number of Rings12Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9432
Blood Brain Barrier+0.9382
Caco-2 permeable-0.561
P-glycoprotein substrateSubstrate0.651
P-glycoprotein inhibitor IInhibitor0.5281
P-glycoprotein inhibitor IINon-inhibitor0.618
Renal organic cation transporterNon-inhibitor0.7069
CYP450 2C9 substrateNon-substrate0.677
CYP450 2D6 substrateNon-substrate0.7971
CYP450 3A4 substrateSubstrate0.6127
CYP450 1A2 substrateNon-inhibitor0.5994
CYP450 2C9 inhibitorNon-inhibitor0.6063
CYP450 2D6 inhibitorNon-inhibitor0.7653
CYP450 2C19 inhibitorNon-inhibitor0.58
CYP450 3A4 inhibitorInhibitor0.8343
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8678
Ames testNon AMES toxic0.5698
CarcinogenicityNon-carcinogens0.9292
BiodegradationNot ready biodegradable0.9933
Rat acute toxicity2.5955 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.607
hERG inhibition (predictor II)Non-inhibitor0.7652
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Camphor 5-monooxygenase
Kind
Protein
Organism
Pseudomonas putida
Pharmacological action
Unknown
General Function
Iron ion binding
Specific Function
Involved in a camphor oxidation system.
Gene Name
camC
Uniprot ID
P00183
Uniprot Name
Camphor 5-monooxygenase
Molecular Weight
46668.8 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51