11-[(MERCAPTOCARBONYL)OXY]UNDECANOIC ACID
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Identification
- Generic Name
- 11-[(MERCAPTOCARBONYL)OXY]UNDECANOIC ACID
- DrugBank Accession Number
- DB08712
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 262.366
Monoisotopic: 262.123879882 - Chemical Formula
- C12H22O4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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
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- 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 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
- Straight chain fatty acids / Organic thiocarbonic acid derivatives / Organic carbonic acids and derivatives / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonic acid derivative / 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
- XSZQJZYGKSSUAF-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H22O4S/c13-11(14)9-7-5-3-1-2-4-6-8-10-16-12(15)17/h1-10H2,(H,13,14)(H,15,17)
- IUPAC Name
- 11-[(sulfanylcarbonyl)oxy]undecanoic acid
- SMILES
- OC(=O)CCCCCCCCCCOC(S)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24778468
- PubChem Substance
- 99445183
- ChemSpider
- 22378473
- ZINC
- ZINC000053683316
- PDBe Ligand
- VZZ
- PDB Entries
- 2qo1
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
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0151 mg/mL ALOGPS logP 3.82 ALOGPS logP 4.03 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 2.99 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.6 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 68.43 m3·mol-1 Chemaxon Polarizability 30.03 Å3 Chemaxon Number of Rings 0 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 + 0.8536 Blood Brain Barrier + 0.815 Caco-2 permeable - 0.6392 P-glycoprotein substrate Non-substrate 0.7085 P-glycoprotein inhibitor I Non-inhibitor 0.9452 P-glycoprotein inhibitor II Non-inhibitor 0.8433 Renal organic cation transporter Non-inhibitor 0.9165 CYP450 2C9 substrate Non-substrate 0.8323 CYP450 2D6 substrate Non-substrate 0.881 CYP450 3A4 substrate Non-substrate 0.7342 CYP450 1A2 substrate Non-inhibitor 0.8862 CYP450 2C9 inhibitor Non-inhibitor 0.8821 CYP450 2D6 inhibitor Non-inhibitor 0.9507 CYP450 2C19 inhibitor Non-inhibitor 0.885 CYP450 3A4 inhibitor Non-inhibitor 0.8984 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9503 Ames test Non AMES toxic 0.845 Carcinogenicity Non-carcinogens 0.8593 Biodegradation Ready biodegradable 0.8854 Rat acute toxicity 2.0435 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9364 hERG inhibition (predictor II) Non-inhibitor 0.9132
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01ox-9710000000-7bc5cd1f87b983f12077 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001a-3910000000-e34ce6c92b808eb7ddc5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0h0r-8190000000-29d17f453d48d774f104 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05v1-9510000000-e1a218792f2fa7d650d4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-9360000000-d4067dd28db7cc5cbc38 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-7910000000-cef63366d6d4451f1f57 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ls-9000000000-59d0da5f3631e9761fcc 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]- 157.31389 predictedDeepCCS 1.0 (2019) [M+H]+ 161.286 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.44029 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 (PubMed:10840036, PubMed:11278743, PubMed:16040614). Possesses a clear preference for long-chain acyl-CoA substrates rather than acyl-ACP primers. Its substrate specificity determines the biosynthesis of mycolic acid fatty acid chain, which is characteristic of mycobacterial cell wall (PubMed:10840036, PubMed:11278743, PubMed:16040614). In vitro, when AcpM (the natural partner) is used as the carrier, malonate incorporation increases with acyl chain length to reach an apparent maximum with primers ranging in length from C:14-CoA to C:20-CoA (PubMed:16040614). However, the initial acylation step shows preference for dodecanoyl-CoA, suggesting a role for AcpM in determining the specificity of the mtFabH reaction (PubMed:18096200). Shows only very weak activity with acetyl-CoA (PubMed:10840036, PubMed:11278743).
- 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 21:34 / Updated at June 12, 2020 16:52