NAV

1-(1-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)PYRROLIDINE-2,5-DIONE

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
3D
Similar Structures
Weight
Average: 254.3254
Monoisotopic: 254.16304258
Chemical Formula
C13H22N2O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMaltose-binding periplasmic proteinNot AvailableEscherichia 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
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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 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
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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
PubChem Compound
19989057
PubChem Substance
99444698
ChemSpider
14512737
ZINC
ZINC000005762138
PDBe Ligand
MXT
PDB Entries
2v93

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 Solubility25.8 mg/mLALOGPS
logP1.09ALOGPS
logP-0.11Chemaxon
logS-0.99ALOGPS
pKa (Strongest Acidic)14.74Chemaxon
pKa (Strongest Basic)2.39Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area60.85 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity67.21 m3·mol-1Chemaxon
Polarizability27.44 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9851
Blood Brain Barrier+0.8876
Caco-2 permeable-0.5615
P-glycoprotein substrateNon-substrate0.773
P-glycoprotein inhibitor INon-inhibitor0.5859
P-glycoprotein inhibitor IINon-inhibitor0.7316
Renal organic cation transporterNon-inhibitor0.9046
CYP450 2C9 substrateNon-substrate0.8374
CYP450 2D6 substrateNon-substrate0.8196
CYP450 3A4 substrateSubstrate0.6385
CYP450 1A2 substrateNon-inhibitor0.844
CYP450 2C9 inhibitorNon-inhibitor0.7534
CYP450 2D6 inhibitorNon-inhibitor0.887
CYP450 2C19 inhibitorNon-inhibitor0.7392
CYP450 3A4 inhibitorNon-inhibitor0.6361
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9692
Ames testNon AMES toxic0.7166
CarcinogenicityNon-carcinogens0.7835
BiodegradationNot ready biodegradable0.9033
Rat acute toxicity2.5734 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9933
hERG inhibition (predictor II)Non-inhibitor0.9293
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-MSsplash10-05pc-4910000000-54cedaa1e93b221e6411
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0910000000-311de53e46c2d580cb97
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-ecc31bc285053c8fa37d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bt9-1960000000-0350ec27565efa07844d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-2930000000-68dcfb12c1582a672941
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9110000000-e0e7608418f2796d6f4d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0597-5920000000-f371db55453a68c38f14
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]-156.32957
predicted
DeepCCS 1.0 (2019)
[M+H]+158.68758
predicted
DeepCCS 1.0 (2019)
[M+Na]+164.78072
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Maltose-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
  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 September 15, 2010 21:29 / Updated at June 12, 2020 16:52