Identification
- Generic Name
- 11-MERCAPTOUNDECANOIC ACID
- DrugBank Accession Number
- DB08171
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 11-MERCAPTOUNDECANOIC ACID (DB08171)
- Weight
- Average: 218.356
Monoisotopic: 218.134050638 - Chemical Formula
- C11H22O2S
- Synonyms
- Not Available
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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U3-oxoacyl-[acyl-carrier-protein] synthase 3 Not Available Mycobacterium tuberculosis - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acids and conjugates
- Direct Parent
- Medium-chain fatty acids
- Alternative Parents
- Thia fatty acids / Straight chain fatty acids / Monocarboxylic acids and derivatives / Carboxylic acids / Alkylthiols / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Alkylthiol / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Medium-chain fatty acid / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GWOLZNVIRIHJHB-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)
- IUPAC Name
- 11-sulfanylundecanoic acid
- SMILES
- OC(=O)CCCCCCCCCCS
References
- General References
- Not Available
- External Links
- PubChem Compound
- 543502
- PubChem Substance
- 99444642
- ChemSpider
- 473151
- ZINC
- ZINC000002164257
- PDBe Ligand
- MDX
- PDB Entries
- 2qnx
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 0.0111 mg/mL ALOGPS logP 4.48 ALOGPS logP 3.85 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 4.95 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 62.04 m3·mol-1 Chemaxon Polarizability 26.92 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
Property Value Probability Human Intestinal Absorption + 0.9746 Blood Brain Barrier + 0.8625 Caco-2 permeable - 0.5381 P-glycoprotein substrate Non-substrate 0.7843 P-glycoprotein inhibitor I Non-inhibitor 0.9764 P-glycoprotein inhibitor II Non-inhibitor 0.9405 Renal organic cation transporter Non-inhibitor 0.9045 CYP450 2C9 substrate Non-substrate 0.8325 CYP450 2D6 substrate Non-substrate 0.8758 CYP450 3A4 substrate Non-substrate 0.7704 CYP450 1A2 substrate Non-inhibitor 0.8608 CYP450 2C9 inhibitor Non-inhibitor 0.8852 CYP450 2D6 inhibitor Non-inhibitor 0.9681 CYP450 2C19 inhibitor Non-inhibitor 0.9674 CYP450 3A4 inhibitor Non-inhibitor 0.9632 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9664 Ames test Non AMES toxic 0.8897 Carcinogenicity Non-carcinogens 0.7459 Biodegradation Ready biodegradable 0.5774 Rat acute toxicity 2.1204 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9277 hERG inhibition (predictor II) Non-inhibitor 0.9252
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9700000000-15e63ad2031d13f77509 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0kuj-6940000000-cd0eb8c849b1198aea21 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-9422b7d8c6a9b26562b8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0690000000-c5862ee418d073223383 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001j-9100000000-c5f5db0cb815ad568c18 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0537-9500000000-5216c2d946368f71d19f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a5d-9000000000-c20ef41d01706833c73f 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]- 163.5812124 predictedDarkChem Lite v0.1.0 [M-H]- 153.17531 predictedDeepCCS 1.0 (2019) [M+H]+ 155.73949 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.59166 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Catalyzes the condensation reaction of fatty acid synthesis by the addition to an acyl acceptor of two carbons from malonyl-ACP. Catalyzes the first condensation reaction which initiates fatty acid synthesis and may therefore play a role in governing the total rate of fatty acid production. Possesses both acetoacetyl-ACP synthase and acetyl transacylase activities. Has some substrate specificity for long chain acyl-CoA such as myristoyl-CoA. Does not use acyl-CoA as primer. Its substrate specificity determines the biosynthesis of mycolic acid fatty acid chain, which is characteristic of mycobacterial cell wall.
- Specific Function
- 3-oxoacyl-[acyl-carrier-protein] synthase activity
- Gene Name
- fabH
- Uniprot ID
- P9WNG3
- Uniprot Name
- 3-oxoacyl-[acyl-carrier-protein] synthase 3
- Molecular Weight
- 34872.13 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 21:29 / Updated at June 12, 2020 16:52