This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- N-oleoyldopamine
- DrugBank Accession Number
- DB17036
- Background
N-oleoyldopamine (OLDA) is an amide of dopamine and oleic acid.1
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for N-oleoyldopamine (DB17036)
- Weight
- Average: 417.634
Monoisotopic: 417.324294249 - Chemical Formula
- C26H43NO3
- Synonyms
- (9z)- n-(2-(3,4-dihydroxyphenyl)ethyl)-9-octadecenamide
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism ALethal factor inhibitorBacillus anthracis - 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- T87P7X9XSZ
- CAS number
- 105955-11-1
- InChI Key
- QQBPLXNESPTPNU-KTKRTIGZSA-N
- InChI
- InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9-
- IUPAC Name
- (9Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide
- SMILES
- CCCCCCCC\C=C/CCCCCCCC(=O)NCCC1=CC=C(O)C(O)=C1
References
- General References
- Sergeeva OA, De Luca R, Mazur K, Chepkova AN, Haas HL, Bauer A: N-oleoyldopamine modulates activity of midbrain dopaminergic neurons through multiple mechanisms. Neuropharmacology. 2017 Jun;119:111-122. doi: 10.1016/j.neuropharm.2017.04.011. Epub 2017 Apr 9. [Article]
- External Links
- KEGG Compound
- C12272
- ChemSpider
- 4445315
- BindingDB
- 50215899
- ChEBI
- 31883
- ChEMBL
- CHEMBL250711
- ZINC
- ZINC000008035014
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
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000275 mg/mL ALOGPS logP 8.04 ALOGPS logP 7.61 Chemaxon logS -6.2 ALOGPS pKa (Strongest Acidic) 9.29 Chemaxon pKa (Strongest Basic) -1.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 69.56 Å2 Chemaxon Rotatable Bond Count 18 Chemaxon Refractivity 127.45 m3·mol-1 Chemaxon Polarizability 52.84 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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- Kind
- Protein
- Organism
- Bacillus anthracis
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Lethal factor (LF), which constitutes one of the three proteins composing the anthrax toxin, is able to trigger rapid cell death in macrophages (PubMed:10475971, PubMed:11104681, PubMed:3711080, PubMed:8380282, PubMed:9563949, PubMed:9703991). Acts as a protease that cleaves the N-terminal of most dual specificity mitogen-activated protein kinase kinases (MAPKKs or MAP2Ks) (except for MAP2K5): cleavage invariably occurs within the N-terminal proline-rich region preceding the kinase domain, thus disrupting a sequence involved in directing specific protein-protein interactions necessary for the assembly of signaling complexes (PubMed:10475971, PubMed:11104681, PubMed:14718925, PubMed:9563949, PubMed:9703991). Also cleaves mouse Nlrp1b: host Nlrp1b cleavage promotes ubiquitination and degradation of the N-terminal part of Nlrp1b by the proteasome, thereby releasing the cleaved C-terminal part of Nlrp1b, which polymerizes and forms the Nlrp1b inflammasome followed by host cell pyroptosis (PubMed:10338520, PubMed:19651869, PubMed:30872531, PubMed:31268597). Able to cleave mouse Nlrp1b alleles 1 and 5, while it is not able to cleave Nlrp1b alleles 2, 3 and 4 (PubMed:16429160, PubMed:19651869). In contrast, does not cleave NLRP1 human ortholog (PubMed:19651869). LF is not toxic by itself and only acts as a lethal factor when associated with protective antigen (PA) to form the lethal toxin (LeTx): PA is required for LF translocation into the host cytosol (PubMed:10475971, PubMed:11104681, PubMed:9563949, PubMed:9703991).
- Specific Function
- metalloendopeptidase activity
- Gene Name
- lef
- Uniprot ID
- P15917
- Uniprot Name
- Lethal factor
- Molecular Weight
- 93769.58 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at October 11, 2022 17:30 / Updated at August 27, 2024 19:17