3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE
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Identification
- Generic Name
- 3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE
- DrugBank Accession Number
- DB08081
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 241.2836
Monoisotopic: 241.131408101 - Chemical Formula
- C12H19NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTranscriptional activator protein TraR Not Available Agrobacterium tumefaciens UProbable transcriptional activator protein TraR Not Available Rhizobium sp. (strain NGR234) UProbable transcriptional repressor TraM Not Available Rhizobium sp. (strain NGR234) - 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 / 1,3-dicarbonyl compounds / Tetrahydrofurans / Secondary carboxylic acid amides / Ketones / Carboxylic acid esters / Oxacyclic compounds show 5 more
- Substituents
- 1,3-dicarbonyl compound / 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 show 17 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- fatty amide, butan-4-olide (CHEBI:43778) / Fatty acyl homoserine lactones (C11841) / Fatty acyl homoserine lactones (LMFA08030004)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FXCMGCFNLNFLSH-JTQLQIEISA-N
- InChI
- InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1
- IUPAC Name
- 3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide
- SMILES
- [H][C@@]1(CCOC1=O)NC(=O)CC(=O)CCCCC
References
- General References
- Not Available
- External Links
- KEGG Compound
- C11841
- PubChem Compound
- 127293
- PubChem Substance
- 99444552
- ChemSpider
- 112971
- BindingDB
- 50351511
- ChEMBL
- CHEMBL463321
- ZINC
- ZINC000004102231
- PDBe Ligand
- LAE
- PDB Entries
- 1h0m / 1l3l / 2q0o / 4y17 / 6jst
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 4.28 mg/mL ALOGPS logP 0.96 ALOGPS logP 1.17 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 10.37 Chemaxon pKa (Strongest Basic) -3.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 72.47 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 61.18 m3·mol-1 Chemaxon Polarizability 25.36 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 + 0.984 Blood Brain Barrier + 0.8141 Caco-2 permeable - 0.5899 P-glycoprotein substrate Non-substrate 0.6643 P-glycoprotein inhibitor I Non-inhibitor 0.6453 P-glycoprotein inhibitor II Non-inhibitor 0.7288 Renal organic cation transporter Non-inhibitor 0.875 CYP450 2C9 substrate Non-substrate 0.765 CYP450 2D6 substrate Non-substrate 0.8237 CYP450 3A4 substrate Substrate 0.5431 CYP450 1A2 substrate Non-inhibitor 0.8258 CYP450 2C9 inhibitor Non-inhibitor 0.8956 CYP450 2D6 inhibitor Non-inhibitor 0.9433 CYP450 2C19 inhibitor Non-inhibitor 0.8277 CYP450 3A4 inhibitor Non-inhibitor 0.9285 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8253 Ames test Non AMES toxic 0.7837 Carcinogenicity Non-carcinogens 0.9508 Biodegradation Ready biodegradable 0.9056 Rat acute toxicity 1.9355 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9424 hERG inhibition (predictor II) Non-inhibitor 0.9496
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-6900000000-c07f633052c830e1a75e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6y-9840000000-7ee24350c3d872faa856 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-2920000000-acfa0a496e03bbbe51c4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6w-9300000000-eef4814c2d9f61131c2e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004l-7910000000-4d366bceba78e5eedb88 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0005-9200000000-a6e1f8ddc6ad8ab9f9ce Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0bu1-9300000000-5a825d8383d0682f3d0b 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]- 173.8729501 predictedDarkChem Lite v0.1.0 [M-H]- 169.0305501 predictedDarkChem Lite v0.1.0 [M-H]- 151.93498 predictedDeepCCS 1.0 (2019) [M+H]+ 174.2369501 predictedDarkChem Lite v0.1.0 [M+H]+ 170.3179501 predictedDarkChem Lite v0.1.0 [M+H]+ 154.33055 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.5649501 predictedDarkChem Lite v0.1.0 [M+Na]+ 169.8571501 predictedDarkChem Lite v0.1.0 [M+Na]+ 160.24306 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTranscriptional activator protein TraR
- Kind
- Protein
- Organism
- Agrobacterium tumefaciens
- Pharmacological action
- Unknown
- General Function
- Dna binding
- Specific Function
- Positive regulation of conjugal transfer of Ti plasmids. TraR activates target genes in the presence of AAI and also activates traR and traI themselves.
- Gene Name
- traR
- Uniprot ID
- P33905
- Uniprot Name
- Transcriptional activator protein TraR
- Molecular Weight
- 26733.305 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]
- Kind
- Protein
- Organism
- Rhizobium sp. (strain NGR234)
- Pharmacological action
- Unknown
- General Function
- Dna binding
- Specific Function
- Positive regulation of conjugal transfer. TraR activates target genes in the presence of AAI and also activates traR and traI themselves (By similarity).
- Gene Name
- traR
- Uniprot ID
- P55407
- Uniprot Name
- Probable transcriptional activator protein TraR
- Molecular Weight
- 26287.205 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]
3. DetailsProbable transcriptional repressor TraM
- Kind
- Protein
- Organism
- Rhizobium sp. (strain NGR234)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Acts to antagonize TraR-dependent activation.
- Gene Name
- traM
- Uniprot ID
- P55408
- Uniprot Name
- Probable transcriptional repressor TraM
- Molecular Weight
- 12203.22 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 21:28 / Updated at June 12, 2020 16:52