1-(1-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)PYRROLIDINE-2,5-DIONE
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Identification
- Generic Name
- 1-(1-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)PYRROLIDINE-2,5-DIONE
- DrugBank Accession Number
- DB08227
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 254.3254
Monoisotopic: 254.16304258 - Chemical Formula
- C13H22N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMaltose-binding periplasmic protein Not Available Escherichia coli (strain K12) - 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 piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Piperidines
- Sub Class
- Not Available
- Direct Parent
- Piperidines
- Alternative Parents
- Pyrrolidine-2-ones / N-substituted carboxylic acid imides / N-alkylpyrrolidines / Dicarboximides / Lactams / N-organohydroxylamines / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- 2-pyrrolidone / Aliphatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-substituted / Dicarboximide / Hydrocarbon derivative / Lactam show 11 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZHMZILPINCAHPK-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H22N2O3/c1-12(2)7-9(8-13(3,4)15(12)18)14-10(16)5-6-11(14)17/h9,18H,5-8H2,1-4H3
- IUPAC Name
- 1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2,5-dione
- SMILES
- CC1(C)CC(CC(C)(C)N1O)N1C(=O)CCC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 19989057
- PubChem Substance
- 99444698
- ChemSpider
- 14512737
- ZINC
- ZINC000005762138
- PDBe Ligand
- MXT
- PDB Entries
- 2v93
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 25.8 mg/mL ALOGPS logP 1.09 ALOGPS logP -0.11 Chemaxon logS -0.99 ALOGPS pKa (Strongest Acidic) 14.74 Chemaxon pKa (Strongest Basic) 2.39 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 60.85 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 67.21 m3·mol-1 Chemaxon Polarizability 27.44 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9851 Blood Brain Barrier + 0.8876 Caco-2 permeable - 0.5615 P-glycoprotein substrate Non-substrate 0.773 P-glycoprotein inhibitor I Non-inhibitor 0.5859 P-glycoprotein inhibitor II Non-inhibitor 0.7316 Renal organic cation transporter Non-inhibitor 0.9046 CYP450 2C9 substrate Non-substrate 0.8374 CYP450 2D6 substrate Non-substrate 0.8196 CYP450 3A4 substrate Substrate 0.6385 CYP450 1A2 substrate Non-inhibitor 0.844 CYP450 2C9 inhibitor Non-inhibitor 0.7534 CYP450 2D6 inhibitor Non-inhibitor 0.887 CYP450 2C19 inhibitor Non-inhibitor 0.7392 CYP450 3A4 inhibitor Non-inhibitor 0.6361 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9692 Ames test Non AMES toxic 0.7166 Carcinogenicity Non-carcinogens 0.7835 Biodegradation Not ready biodegradable 0.9033 Rat acute toxicity 2.5734 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9933 hERG inhibition (predictor II) Non-inhibitor 0.9293
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-05pc-4910000000-54cedaa1e93b221e6411 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0910000000-311de53e46c2d580cb97 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-ecc31bc285053c8fa37d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0bt9-1960000000-0350ec27565efa07844d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-2930000000-68dcfb12c1582a672941 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9110000000-e0e7608418f2796d6f4d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0597-5920000000-f371db55453a68c38f14 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]- 156.32957 predictedDeepCCS 1.0 (2019) [M+H]+ 158.68758 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.78072 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMaltose-binding periplasmic protein
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Transporter activity
- Specific Function
- Involved in the high-affinity maltose membrane transport system MalEFGK. Initial receptor for the active transport of and chemotaxis toward maltooligosaccharides.
- Gene Name
- malE
- Uniprot ID
- P0AEX9
- Uniprot Name
- Maltose-binding periplasmic protein
- Molecular Weight
- 43387.235 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:29 / Updated at June 12, 2020 16:52