Identification

Generic Name
3-OXO-N-[(3S)-2-OXOPYRROLIDIN-3-YL]DODECANAMIDE
DrugBank Accession Number
DB08323
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 296.4051
Monoisotopic: 296.209992772
Chemical Formula
C16H28N2O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIg gamma-2 chain C regionNot 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
Adverseeffects
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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 n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-acyl-alpha amino acids and derivatives
Alternative Parents
Pyrrolidine-2-ones / N-acyl amines / 1,3-dicarbonyl compounds / Secondary carboxylic acid amides / Lactams / Ketones / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
show 1 more
Substituents
1,3-dicarbonyl compound / 2-pyrrolidone / Aliphatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxamide group / Fatty acyl / Fatty amide / Hydrocarbon derivative / Ketone
show 13 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
pyrrolidin-2-ones (CHEBI:44612)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VEYZCVBECUYIJZ-AWEZNQCLSA-N
InChI
InChI=1S/C16H28N2O3/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14-10-11-17-16(14)21/h14H,2-12H2,1H3,(H,17,21)(H,18,20)/t14-/m0/s1
IUPAC Name
3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide
SMILES
[H][C@@]1(CCNC1=O)NC(=O)CC(=O)CCCCCCCCC

References

General References
Not Available
PubChem Compound
16122585
PubChem Substance
99444794
ChemSpider
17279501
ChEBI
44612
ChEMBL
CHEMBL1234965
ZINC
ZINC000053683081
PDBe Ligand
OHM
PDB Entries
2ntf

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 Solubility0.0621 mg/mLALOGPS
logP2.48ALOGPS
logP2.22ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)10.31ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.27 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity81.54 m3·mol-1ChemAxon
Polarizability34.61 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9808
Blood Brain Barrier+0.5987
Caco-2 permeable-0.623
P-glycoprotein substrateSubstrate0.7102
P-glycoprotein inhibitor INon-inhibitor0.6094
P-glycoprotein inhibitor IINon-inhibitor0.7139
Renal organic cation transporterNon-inhibitor0.8818
CYP450 2C9 substrateNon-substrate0.8371
CYP450 2D6 substrateNon-substrate0.7763
CYP450 3A4 substrateNon-substrate0.5558
CYP450 1A2 substrateNon-inhibitor0.9003
CYP450 2C9 inhibitorNon-inhibitor0.872
CYP450 2D6 inhibitorNon-inhibitor0.922
CYP450 2C19 inhibitorNon-inhibitor0.8952
CYP450 3A4 inhibitorNon-inhibitor0.9685
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9392
Ames testNon AMES toxic0.8228
CarcinogenicityNon-carcinogens0.8945
BiodegradationNot ready biodegradable0.7938
Rat acute toxicity2.4338 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9355
hERG inhibition (predictor II)Non-inhibitor0.8215
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets2
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Immunoglobulin receptor binding
Specific Function
Not Available
Gene Name
IGHG2
Uniprot ID
P01859
Uniprot Name
Ig gamma-2 chain C region
Molecular Weight
35900.445 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 21:30 / Updated at June 12, 2020 16:52