N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE
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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
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
- Dna binding
- Specific 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 ext...
- 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