Undecanoic acid
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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
- Undecanoic acid
- DrugBank Accession Number
- DB16857
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 186.295
Monoisotopic: 186.161979948 - Chemical Formula
- C11H22O2
- Synonyms
- Hendecanoic acid
- Undecanoate
- Undecoic acid
- Undecylic acid
- External IDs
- FEMA NO. 3245
- NSC-7885
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AG-protein coupled receptor 84 agonistHumans - 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
- 138ON3IIQG
- CAS number
- 112-37-8
- InChI Key
- ZDPHROOEEOARMN-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
- IUPAC Name
- undecanoic acid
- SMILES
- CCCCCCCCCCC(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000947
- KEGG Compound
- C17715
- ChemSpider
- 7888
- BindingDB
- 50511006
- ChEBI
- 32368
- ChEMBL
- CHEMBL108030
- ZINC
- ZINC000001586297
- PDBe Ligand
- 11A
- Wikipedia
- Undecylic_acid
- PDB Entries
- 3pmd / 4tlg / 5knk / 6i8w / 6w8c / 7wpu
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 0.0228 mg/mL ALOGPS logP 4.49 ALOGPS logP 4.03 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 4.95 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 54.08 m3·mol-1 Chemaxon Polarizability 23.73 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 158.0841849 predictedDarkChem Lite v0.1.0 [M-H]- 162.363233 predictedDarkChem Standard v0.1.0 [M-H]- 158.4521849 predictedDarkChem Lite v0.1.0 [M-H]- 157.9382849 predictedDarkChem Lite v0.1.0 [M-H]- 143.99 predictedDeepCCS 1.0 (2019) [M-H]- 158.0841849 predictedDarkChem Lite v0.1.0 [M-H]- 162.363233 predictedDarkChem Standard v0.1.0 [M-H]- 158.4521849 predictedDarkChem Lite v0.1.0 [M-H]- 157.9382849 predictedDarkChem Lite v0.1.0 [M-H]- 143.99 predictedDeepCCS 1.0 (2019) [M+H]+ 147.57591 predictedDeepCCS 1.0 (2019) [M+H]+ 147.57591 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.38704 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.38704 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsG-protein coupled receptor 84
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Agonist
- General Function
- G protein-coupled receptor that responds endogenously to dietary fatty acids or nutrient, specifically medium-chain free fatty acid (FFA) with carbon chain lengths of C9 to C14. Capric acid (C10:0), undecanoic acid (C11:0) and lauric acid (C12:0) are the most potent agonists (PubMed:16966319). In immune cells, functions as a pro-inflammatory receptor via 6-OAU and promotes the expression of pro-inflammatory mediators such as TNFalpha, IL-6 and IL-12B as well as stimulating chemotactic responses through activation of signaling mediators AKT, ERK and NF-kappa-B (By similarity). In addition, triggers increased bacterial adhesion and phagocytosis in macrophages and regulates pro-inflammatory function via enhancing NLRP3 inflammasome activation (By similarity). Plays also an important role in inflammation by modulating neutrophil functions (By similarity). Mechanistically, promotes neutrophil chemotaxis, reactive oxygen species (ROS) production and degranulation via LYN-AKT/ERK pathway (By similarity). To regulate ROS, communicates with the two formyl peptide receptors FPR2 and FPR1 to control the NADPH oxidase activity in neutrophils (PubMed:33789297)
- Specific Function
- urotensin II receptor activity
- Gene Name
- GPR84
- Uniprot ID
- Q9NQS5
- Uniprot Name
- G-protein coupled receptor 84
- Molecular Weight
- 43704.575 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 July 25, 2022 19:12 / Updated at October 08, 2024 10:24