NAV

3-Decyl-2,5-Dioxo-4-Hydroxy-3-Pyrroline

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
3D
Similar Structures
Weight
Average: 253.3373
Monoisotopic: 253.167793607
Chemical Formula
C14H23NO3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHydroxyacid oxidase 1Not AvailableHumans
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
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
PubChem Compound
54676715
PubChem Substance
46508841
ChemSpider
392275
ZINC
ZINC000053684140
PDBe Ligand
DHP
PDB Entries
1al8

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 Solubility0.0538 mg/mLALOGPS
logP3.9ALOGPS
logP3.24Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.86Chemaxon
pKa (Strongest Basic)-5.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.4 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity71.08 m3·mol-1Chemaxon
Polarizability29.71 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9848
Blood Brain Barrier+0.5399
Caco-2 permeable-0.6469
P-glycoprotein substrateSubstrate0.602
P-glycoprotein inhibitor INon-inhibitor0.7985
P-glycoprotein inhibitor IINon-inhibitor0.5841
Renal organic cation transporterNon-inhibitor0.9217
CYP450 2C9 substrateNon-substrate0.8335
CYP450 2D6 substrateNon-substrate0.8051
CYP450 3A4 substrateNon-substrate0.5464
CYP450 1A2 substrateNon-inhibitor0.5961
CYP450 2C9 inhibitorNon-inhibitor0.7334
CYP450 2D6 inhibitorNon-inhibitor0.8692
CYP450 2C19 inhibitorNon-inhibitor0.7602
CYP450 3A4 inhibitorNon-inhibitor0.903
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7573
Ames testNon AMES toxic0.7985
CarcinogenicityNon-carcinogens0.9592
BiodegradationNot ready biodegradable0.6288
Rat acute toxicity2.5394 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9553
hERG inhibition (predictor II)Non-inhibitor0.8685
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-MSsplash10-004i-9700000000-7cc47a9783a7fe136f59
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-2490000000-d0ac7573661a0552d739
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-dea50da679c7483092e1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-7490000000-9a2b05cb18cd88a09e6b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-005a-9710000000-8056edac41061c9f9d72
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-7920000000-a24d2d335c9ca0520b4d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a7j-9700000000-20a60d3c7c43a98147d6
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]-179.2036327
predicted
DarkChem Lite v0.1.0
[M-H]-162.7369
predicted
DeepCCS 1.0 (2019)
[M+H]+179.7711327
predicted
DarkChem Lite v0.1.0
[M+H]+166.75682
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.4509327
predicted
DarkChem Lite v0.1.0
[M+Na]+175.82884
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Hydroxyacid 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
  1. 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