3-Decyl-2,5-Dioxo-4-Hydroxy-3-Pyrroline
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Identification
- Generic Name
- 3-Decyl-2,5-Dioxo-4-Hydroxy-3-Pyrroline
- DrugBank Accession Number
- DB03064
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 253.3373
Monoisotopic: 253.167793607 - Chemical Formula
- C14H23NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHydroxyacid oxidase 1 Not Available Humans - 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
- Vinylogous acids / Pyrrolines / N-unsubstituted carboxylic acid imides / Dicarboximides / Enols / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Aliphatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-unsubstituted / Dicarboximide / Enol / Hydrocarbon derivative / Maleimide show 8 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
- LXIDJQZEXUQBGG-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H23NO3/c1-2-3-4-5-6-7-8-9-10-11-12(16)14(18)15-13(11)17/h2-10H2,1H3,(H2,15,16,17,18)
- IUPAC Name
- 3-decyl-4-hydroxy-2,5-dihydro-1H-pyrrole-2,5-dione
- SMILES
- CCCCCCCCCCC1=C(O)C(=O)NC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 54676715
- PubChem Substance
- 46508841
- ChemSpider
- 392275
- ZINC
- ZINC000053684140
- PDBe Ligand
- DHP
- PDB Entries
- 1al8
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 0.0538 mg/mL ALOGPS logP 3.9 ALOGPS logP 3.24 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 3.86 Chemaxon pKa (Strongest Basic) -5.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.4 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 71.08 m3·mol-1 Chemaxon Polarizability 29.71 Å3 Chemaxon Number of Rings 1 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 + 0.9848 Blood Brain Barrier + 0.5399 Caco-2 permeable - 0.6469 P-glycoprotein substrate Substrate 0.602 P-glycoprotein inhibitor I Non-inhibitor 0.7985 P-glycoprotein inhibitor II Non-inhibitor 0.5841 Renal organic cation transporter Non-inhibitor 0.9217 CYP450 2C9 substrate Non-substrate 0.8335 CYP450 2D6 substrate Non-substrate 0.8051 CYP450 3A4 substrate Non-substrate 0.5464 CYP450 1A2 substrate Non-inhibitor 0.5961 CYP450 2C9 inhibitor Non-inhibitor 0.7334 CYP450 2D6 inhibitor Non-inhibitor 0.8692 CYP450 2C19 inhibitor Non-inhibitor 0.7602 CYP450 3A4 inhibitor Non-inhibitor 0.903 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7573 Ames test Non AMES toxic 0.7985 Carcinogenicity Non-carcinogens 0.9592 Biodegradation Not ready biodegradable 0.6288 Rat acute toxicity 2.5394 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9553 hERG inhibition (predictor II) Non-inhibitor 0.8685
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-9700000000-7cc47a9783a7fe136f59 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-2490000000-d0ac7573661a0552d739 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-dea50da679c7483092e1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-7490000000-9a2b05cb18cd88a09e6b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-005a-9710000000-8056edac41061c9f9d72 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-7920000000-a24d2d335c9ca0520b4d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a7j-9700000000-20a60d3c7c43a98147d6 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]- 179.2036327 predictedDarkChem Lite v0.1.0 [M-H]- 162.7369 predictedDeepCCS 1.0 (2019) [M+H]+ 179.7711327 predictedDarkChem Lite v0.1.0 [M+H]+ 166.75682 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.4509327 predictedDarkChem Lite v0.1.0 [M+Na]+ 175.82884 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHydroxyacid oxidase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Very-long-chain-(s)-2-hydroxy-acid oxidase activity
- Specific Function
- Has 2-hydroxyacid oxidase activity. Most active on the 2-carbon substrate glycolate, but is also active on 2-hydroxy fatty acids, with high activity towards 2-hydroxy palmitate and 2-hydroxy octano...
- Gene Name
- HAO1
- Uniprot ID
- Q9UJM8
- Uniprot Name
- Hydroxyacid oxidase 1
- Molecular Weight
- 40923.945 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52