Bis(N-maleimidomethyl)ether

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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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

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
PubChem Compound
84836
PubChem Substance
46504948
ChemSpider
76530
ZINC
ZINC000002384689
PDBe Ligand
OPP
PDB Entries
1jvl / 2idf

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 Solubility10.4 mg/mLALOGPS
logP-0.45ALOGPS
logP-0.82Chemaxon
logS-1.4ALOGPS
pKa (Strongest Basic)-4.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area83.99 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity55.19 m3·mol-1Chemaxon
Polarizability21.09 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9729
Blood Brain Barrier+0.9963
Caco-2 permeable-0.5251
P-glycoprotein substrateNon-substrate0.7322
P-glycoprotein inhibitor INon-inhibitor0.7182
P-glycoprotein inhibitor IINon-inhibitor0.7867
Renal organic cation transporterNon-inhibitor0.7612
CYP450 2C9 substrateNon-substrate0.8828
CYP450 2D6 substrateNon-substrate0.827
CYP450 3A4 substrateNon-substrate0.5982
CYP450 1A2 substrateNon-inhibitor0.807
CYP450 2C9 inhibitorNon-inhibitor0.8957
CYP450 2D6 inhibitorNon-inhibitor0.8326
CYP450 2C19 inhibitorNon-inhibitor0.7546
CYP450 3A4 inhibitorNon-inhibitor0.6976
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9013
Ames testNon AMES toxic0.5465
CarcinogenicityNon-carcinogens0.8602
BiodegradationReady biodegradable0.5
Rat acute toxicity2.5849 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9796
hERG inhibition (predictor II)Non-inhibitor0.9593
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-03di-4910000000-95a8cd8e38b832d11957
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-118720879d74cf407a8d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9010000000-1791ec896c1d717d0fcd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-2900000000-763ad6653090d165a4ce
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-3900000000-136fa06d3fc5dcd90281
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0535-9000000000-cfab4c24159408e99f2d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-2910000000-ef003a04e3a81f52201b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-141.75883
predicted
DeepCCS 1.0 (2019)
[M+H]+144.11684
predicted
DeepCCS 1.0 (2019)
[M+Na]+151.11507
predicted
DeepCCS 1.0 (2019)

Targets

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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. [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 16:52