N-(2-ferrocenylethyl)maleimide
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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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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCamphor 5-monooxygenase Not Available Pseudomonas 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
- 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 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
- 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 logP -2.8 Chemaxon pKa (Strongest Basic) -4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 37.38 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 65.76 m3·mol-1 Chemaxon Polarizability 32.2 Å3 Chemaxon Number of Rings 11 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7246 Blood Brain Barrier + 0.9836 Caco-2 permeable - 0.516 P-glycoprotein substrate Non-substrate 0.5473 P-glycoprotein inhibitor I Inhibitor 0.5347 P-glycoprotein inhibitor II Non-inhibitor 0.9305 Renal organic cation transporter Inhibitor 0.6473 CYP450 2C9 substrate Non-substrate 0.8853 CYP450 2D6 substrate Non-substrate 0.7608 CYP450 3A4 substrate Substrate 0.6331 CYP450 1A2 substrate Non-inhibitor 0.7533 CYP450 2C9 inhibitor Non-inhibitor 0.7341 CYP450 2D6 inhibitor Non-inhibitor 0.8462 CYP450 2C19 inhibitor Non-inhibitor 0.7308 CYP450 3A4 inhibitor Non-inhibitor 0.8381 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9123 Ames test Non AMES toxic 0.5512 Carcinogenicity Non-carcinogens 0.9137 Biodegradation Not ready biodegradable 0.8893 Rat acute toxicity 2.6619 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8847 hERG inhibition (predictor II) Non-inhibitor 0.8846
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsCamphor 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51