N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE
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Overview
- DrugBank ID
- DB07928
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE
- DrugBank Accession Number
- DB07928
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 227.3
Monoisotopic: 227.152143543 - Chemical Formula
- C12H21NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism URegulatory protein SdiA Not Available Escherichia 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
- 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
- Alpha amino acid esters / Acyl-L-homoserine lactones / N-acyl amines / Gamma butyrolactones / Tetrahydrofurans / Secondary carboxylic acid amides / Carboxylic acid esters / Oxacyclic compounds / Monocarboxylic acids and derivatives / Organopnictogen compounds show 4 more
- Substituents
- Acyl-homoserine lactone / Acyl-l-homoserine lactone / Aliphatic heteromonocyclic compound / Alpha-amino acid ester / Carbonyl group / Carboxamide group / Carboxylic acid ester / Fatty acyl / Fatty amide / Gamma butyrolactone show 15 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- fatty amide, butan-4-olide (CHEBI:43199)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JKEJEOJPJVRHMQ-JTQLQIEISA-N
- InChI
- InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1
- IUPAC Name
- N-[(3S)-2-oxooxolan-3-yl]octanamide
- SMILES
- [H][C@@]1(CCOC1=O)NC(=O)CCCCCCC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6914579
- PubChem Substance
- 99444399
- ChemSpider
- 5290462
- BindingDB
- 50351508
- ChEMBL
- CHEMBL259352
- ZINC
- ZINC000043617550
- PDBe Ligand
- HTF
- PDB Entries
- 2avx / 3qp2
Clinical Trials
- Clinical Trials
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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 0.833 mg/mL ALOGPS logP 2.07 ALOGPS logP 1.84 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 12.71 Chemaxon pKa (Strongest Basic) -1.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 55.4 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 60.49 m3·mol-1 Chemaxon Polarizability 25.92 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 + 0.9921 Blood Brain Barrier + 0.8984 Caco-2 permeable - 0.5393 P-glycoprotein substrate Non-substrate 0.6815 P-glycoprotein inhibitor I Non-inhibitor 0.6793 P-glycoprotein inhibitor II Non-inhibitor 0.8719 Renal organic cation transporter Non-inhibitor 0.8899 CYP450 2C9 substrate Non-substrate 0.7275 CYP450 2D6 substrate Non-substrate 0.8138 CYP450 3A4 substrate Non-substrate 0.505 CYP450 1A2 substrate Non-inhibitor 0.7947 CYP450 2C9 inhibitor Non-inhibitor 0.8772 CYP450 2D6 inhibitor Non-inhibitor 0.9495 CYP450 2C19 inhibitor Non-inhibitor 0.8141 CYP450 3A4 inhibitor Non-inhibitor 0.9208 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8787 Ames test Non AMES toxic 0.8358 Carcinogenicity Non-carcinogens 0.9498 Biodegradation Ready biodegradable 0.7607 Rat acute toxicity 1.8097 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9555 hERG inhibition (predictor II) Non-inhibitor 0.9474
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-9500000000-a216b93536c7a6088d41 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0ufr-6930000000-d82838a2bdf30883e17b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0590000000-218b304bf94932e13c12 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9200000000-a3991b3459f06a328f38 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05oy-4920000000-089f50e6c18c399ac6d0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-7c3a589fbe8802c9bc7d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-8cf9596e576850854794 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]- 167.6112612 predictedDarkChem Lite v0.1.0 [M-H]- 151.08937 predictedDeepCCS 1.0 (2019) [M+H]+ 168.0072612 predictedDarkChem Lite v0.1.0 [M+H]+ 153.48494 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.5242612 predictedDarkChem Lite v0.1.0 [M+Na]+ 159.39746 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsRegulatory protein SdiA
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Activates cell division by specifically increasing transcription from one of the two promoters that lie immediately upstream of the ftsQAZ gene cluster. Activates ydiV expression in response to extracellular autoinducer AI-1 (Vibrio fischeri autoinducer oxoC6).
- Specific Function
- DNA binding
- Gene Name
- sdiA
- Uniprot ID
- P07026
- Uniprot Name
- Regulatory protein SdiA
- Molecular Weight
- 28117.125 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 21:27 / Updated at June 12, 2020 16:52