3-OXO-N-[(3S)-2-OXOPYRROLIDIN-3-YL]DODECANAMIDE
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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
- Weight
- Average: 296.4051
Monoisotopic: 296.209992772 - Chemical Formula
- C16H28N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIg gamma-2 chain C region 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 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
- External Links
- PubChem Compound
- 16122585
- PubChem Substance
- 99444794
- ChemSpider
- 17279501
- ChEBI
- 44612
- ChEMBL
- CHEMBL1234965
- ZINC
- ZINC000053683081
- PDBe Ligand
- OHM
- PDB Entries
- 2ntf
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 0.0621 mg/mL ALOGPS logP 2.48 ALOGPS logP 2.22 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 10.33 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 75.27 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 81.54 m3·mol-1 Chemaxon Polarizability 34.61 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 + 0.9808 Blood Brain Barrier + 0.5987 Caco-2 permeable - 0.623 P-glycoprotein substrate Substrate 0.7102 P-glycoprotein inhibitor I Non-inhibitor 0.6094 P-glycoprotein inhibitor II Non-inhibitor 0.7139 Renal organic cation transporter Non-inhibitor 0.8818 CYP450 2C9 substrate Non-substrate 0.8371 CYP450 2D6 substrate Non-substrate 0.7763 CYP450 3A4 substrate Non-substrate 0.5558 CYP450 1A2 substrate Non-inhibitor 0.9003 CYP450 2C9 inhibitor Non-inhibitor 0.872 CYP450 2D6 inhibitor Non-inhibitor 0.922 CYP450 2C19 inhibitor Non-inhibitor 0.8952 CYP450 3A4 inhibitor Non-inhibitor 0.9685 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9392 Ames test Non AMES toxic 0.8228 Carcinogenicity Non-carcinogens 0.8945 Biodegradation Not ready biodegradable 0.7938 Rat acute toxicity 2.4338 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9355 hERG inhibition (predictor II) Non-inhibitor 0.8215
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014i-5900000000-b5c8c169b3abd1854a05 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-1690000000-673f37f07cc8091e8361 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1960000000-3f9bfe53f4b5a89d2522 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6t-5790000000-b6c702259e621d676a5b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001l-3900000000-afdcb89491bfb41cb9ce Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-8930000000-3a0d375fd5891f1b202e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a5a-9310000000-e9e21c8bf2bf9eb820ed 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]- 166.68678 predictedDeepCCS 1.0 (2019) [M+H]+ 169.08266 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.15689 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsIg gamma-2 chain C region
- 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
- 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