Bis(N-maleimidomethyl)ether
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Identification
- Generic Name
- Bis(N-maleimidomethyl)ether
- DrugBank Accession Number
- DB04085
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 236.1809
Monoisotopic: 236.043321376 - Chemical Formula
- C10H8N2O5
- Synonyms
- N,N'-(Oxydimethylene)dimaleimide
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
- 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 / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-substituted / Dicarboximide / Hydrocarbon derivative / Maleimide / Organic nitrogen compound
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 5AO12W9Y4D
- CAS number
- 15209-14-0
- InChI Key
- UTRLJOWPWILGSB-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H8N2O5/c13-7-1-2-8(14)11(7)5-17-6-12-9(15)3-4-10(12)16/h1-4H,5-6H2
- IUPAC Name
- 1-{[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methoxy]methyl}-2,5-dihydro-1H-pyrrole-2,5-dione
- SMILES
- O=C1C=CC(=O)N1COCN1C(=O)C=CC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 84836
- PubChem Substance
- 46504948
- ChemSpider
- 76530
- ZINC
- ZINC000002384689
- PDBe Ligand
- OPP
- PDB Entries
- 1jvl / 2idf
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 10.4 mg/mL ALOGPS logP -0.45 ALOGPS logP -0.82 Chemaxon logS -1.4 ALOGPS pKa (Strongest Basic) -4.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 83.99 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 55.19 m3·mol-1 Chemaxon Polarizability 21.09 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9729 Blood Brain Barrier + 0.9963 Caco-2 permeable - 0.5251 P-glycoprotein substrate Non-substrate 0.7322 P-glycoprotein inhibitor I Non-inhibitor 0.7182 P-glycoprotein inhibitor II Non-inhibitor 0.7867 Renal organic cation transporter Non-inhibitor 0.7612 CYP450 2C9 substrate Non-substrate 0.8828 CYP450 2D6 substrate Non-substrate 0.827 CYP450 3A4 substrate Non-substrate 0.5982 CYP450 1A2 substrate Non-inhibitor 0.807 CYP450 2C9 inhibitor Non-inhibitor 0.8957 CYP450 2D6 inhibitor Non-inhibitor 0.8326 CYP450 2C19 inhibitor Non-inhibitor 0.7546 CYP450 3A4 inhibitor Non-inhibitor 0.6976 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9013 Ames test Non AMES toxic 0.5465 Carcinogenicity Non-carcinogens 0.8602 Biodegradation Ready biodegradable 0.5 Rat acute toxicity 2.5849 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9796 hERG inhibition (predictor II) Non-inhibitor 0.9593
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03di-4910000000-95a8cd8e38b832d11957 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-118720879d74cf407a8d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9010000000-1791ec896c1d717d0fcd Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-2900000000-763ad6653090d165a4ce Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-3900000000-136fa06d3fc5dcd90281 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0535-9000000000-cfab4c24159408e99f2d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03e9-2910000000-ef003a04e3a81f52201b Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 141.75883 predictedDeepCCS 1.0 (2019) [M+H]+ 144.11684 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.11507 predictedDeepCCS 1.0 (2019)
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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52