N-(2-ferrocenylethyl)maleimide

Identification

Generic Name
N-(2-ferrocenylethyl)maleimide
DrugBank Accession Number
DB01703
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 309.146
Monoisotopic: 309.045215
Chemical Formula
C16H15FeNO2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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 maleimides. These are compounds containing a 2,5-pyrroledione moiety.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrrolidines
Sub Class
Pyrrolidones
Direct Parent
Maleimides
Alternative Parents
N-substituted carboxylic acid imides / Pyrrolines / Dicarboximides / Organic transition metal salts / Metalloheterocyclic compounds / Azacyclic compounds / Transition metal alkyls / Organotransition metal compounds / Organopnictogen compounds / Organonitrogen compounds
show 3 more
Substituents
Aliphatic heteropolycyclic compound / Azacycle / Carbonyl group / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-substituted / Dicarboximide / Hydrocarbon derivative / Maleimide / Metalloheterocycle
show 12 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
pyrroles, maleimides, ferrocenes (CHEBI:30735)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CMTBMSSPDNXOBC-UHFFFAOYSA-N
InChI
InChI=1S/C11H10NO2.C5H5.Fe/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9;1-2-4-5-3-1;/h1-6H,7-8H2;1-5H;
IUPAC Name
1-(2-{1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-2-yl}ethyl)-2,5-dihydro-1H-pyrrole-2,5-dione
SMILES
N1(C(=O)C=CC1=O)CCC12[Fe]3456789%10C%11C3C4C5C6%11.C7(C8C19)C2%10

References

General References
Not Available
PubChem Compound
11986118
PubChem Substance
46506867
ChemSpider
21865111
ChEBI
30735
PDBe Ligand
FEM

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
logP-2.8Chemaxon
pKa (Strongest Basic)-4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area37.38 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity65.76 m3·mol-1Chemaxon
Polarizability32.2 Å3Chemaxon
Number of Rings11Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7246
Blood Brain Barrier+0.9836
Caco-2 permeable-0.516
P-glycoprotein substrateNon-substrate0.5473
P-glycoprotein inhibitor IInhibitor0.5347
P-glycoprotein inhibitor IINon-inhibitor0.9305
Renal organic cation transporterInhibitor0.6473
CYP450 2C9 substrateNon-substrate0.8853
CYP450 2D6 substrateNon-substrate0.7608
CYP450 3A4 substrateSubstrate0.6331
CYP450 1A2 substrateNon-inhibitor0.7533
CYP450 2C9 inhibitorNon-inhibitor0.7341
CYP450 2D6 inhibitorNon-inhibitor0.8462
CYP450 2C19 inhibitorNon-inhibitor0.7308
CYP450 3A4 inhibitorNon-inhibitor0.8381
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9123
Ames testNon AMES toxic0.5512
CarcinogenicityNon-carcinogens0.9137
BiodegradationNot ready biodegradable0.8893
Rat acute toxicity2.6619 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8847
hERG inhibition (predictor II)Non-inhibitor0.8846
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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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