N-3-OXO-DODECANOYL-L-HOMOSERINE LACTONE
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Identification
- Generic Name
- N-3-OXO-DODECANOYL-L-HOMOSERINE LACTONE
- DrugBank Accession Number
- DB08324
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 297.3899
Monoisotopic: 297.194008357 - Chemical Formula
- C16H27NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTranscriptional activator protein LasR Not Available Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) - 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
- N-acyl-L-homoserine lactone, N-(3-oxododecanoyl)homoserine lactone (CHEBI:44534) / Fatty acyl homoserine lactones (LMFA08030001)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PHSRRHGYXQCRPU-AWEZNQCLSA-N
- InChI
- InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1
- IUPAC Name
- 3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodecanamide
- SMILES
- [H][C@@]1(CCOC1=O)NC(=O)CC(=O)CCCCCCCCC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 3246941
- PubChem Substance
- 99444795
- ChemSpider
- 2497481
- BindingDB
- 50351512
- ChEBI
- 44534
- ChEMBL
- CHEMBL8483
- ZINC
- ZINC000008436851
- PDBe Ligand
- OHN
- PDB Entries
- 2uv0 / 3szt / 4ng2 / 6n9r / 6v7w / 6v7x
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 0.0475 mg/mL ALOGPS logP 2.9 ALOGPS logP 2.95 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 10.36 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 11 Chemaxon Refractivity 79.59 m3·mol-1 Chemaxon Polarizability 34.11 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-5910000000-1e3b0259204d0eae8a08 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-3970000000-c59c221fc3dba036daa1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0910000000-a3299f30529ef34291c1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udj-3940000000-7ba25de0e7123a5bceb5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-2910000000-dc4a993bc441cebbbb5f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a5a-9210000000-ef9ab67d1c26d6f801f8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000t-6930000000-8f9494eab8c42e2b65b9 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]- 194.1953378 predictedDarkChem Lite v0.1.0 [M-H]- 165.59679 predictedDeepCCS 1.0 (2019) [M+H]+ 194.8565378 predictedDarkChem Lite v0.1.0 [M+H]+ 167.99277 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.4158378 predictedDarkChem Lite v0.1.0 [M+Na]+ 174.04137 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTranscriptional activator protein LasR
- Kind
- Protein
- Organism
- Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
- Pharmacological action
- Unknown
- General Function
- Transcription factor activity, sequence-specific dna binding
- Specific Function
- Transcriptional activator of elastase structural gene (LasB). Binds to the PAI autoinducer.
- Gene Name
- lasR
- Uniprot ID
- P25084
- Uniprot Name
- Transcriptional activator protein LasR
- Molecular Weight
- 26618.3 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