2-Decenoyl N-acetyl cysteamine
Star0
Identification
- Generic Name
- 2-Decenoyl N-acetyl cysteamine
- DrugBank Accession Number
- DB03813
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 271.419
Monoisotopic: 271.160599739 - Chemical Formula
- C14H25NO2S
- 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-hydroxydecanoyl-[acyl-carrier-protein] dehydratase Not Available Escherichia coli (strain K12) U3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase Not Available Shigella flexneri - 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 fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acyl thioesters
- Direct Parent
- Fatty acyl thioesters
- Alternative Parents
- Acetamides / Thioesters / Secondary carboxylic acid amides / Carbothioic S-esters / Sulfenyl compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Acetamide / Aliphatic acyclic compound / Carbonyl group / Carbothioic s-ester / Carboxamide group / Carboxylic acid derivative / Fatty acyl thioester / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HYDKTIAWESXLEF-KTKRTIGZSA-N
- InChI
- InChI=1S/C14H25NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h9-10H,3-8,11-12H2,1-2H3,(H,15,16)/b10-9-
- IUPAC Name
- N-{2-[(2Z)-dec-2-enoylsulfanyl]ethyl}acetamide
- SMILES
- [H]N(CCSC(=O)\C=C/CCCCCCC)C(C)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288022
- PubChem Substance
- 46507067
- ChemSpider
- 4450266
- ZINC
- ZINC000015682444
- PDBe Ligand
- DAC
- PDB Entries
- 1mka
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 logP 3.48 Chemaxon pKa (Strongest Acidic) 15.73 Chemaxon pKa (Strongest Basic) 0.58 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.17 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 79.23 m3·mol-1 Chemaxon Polarizability 33.11 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 + 1.0 Blood Brain Barrier + 0.9945 Caco-2 permeable + 0.6223 P-glycoprotein substrate Non-substrate 0.6035 P-glycoprotein inhibitor I Non-inhibitor 0.5937 P-glycoprotein inhibitor II Non-inhibitor 0.7803 Renal organic cation transporter Non-inhibitor 0.8605 CYP450 2C9 substrate Non-substrate 0.7934 CYP450 2D6 substrate Non-substrate 0.7013 CYP450 3A4 substrate Non-substrate 0.6463 CYP450 1A2 substrate Inhibitor 0.5139 CYP450 2C9 inhibitor Non-inhibitor 0.7254 CYP450 2D6 inhibitor Non-inhibitor 0.9204 CYP450 2C19 inhibitor Non-inhibitor 0.7332 CYP450 3A4 inhibitor Non-inhibitor 0.9414 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.82 Ames test Non AMES toxic 0.7927 Carcinogenicity Non-carcinogens 0.6469 Biodegradation Ready biodegradable 0.6098 Rat acute toxicity 2.0846 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9556 hERG inhibition (predictor II) Non-inhibitor 0.8539
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0udi-8910000000-1bbcdbd5184da5b3bd97 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-1390000000-8255c16cface22194cb2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-e42c7a6674296d228069 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udr-3920000000-62acbc9027af36154ec8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f80-9600000000-5b820aceb93fbce1369f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-3910000000-83f575b958b79dff046e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ei-9200000000-4ac7abae77e05e2aeacf 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]- 165.88512 predictedDeepCCS 1.0 (2019) [M+H]+ 169.07777 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.70752 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Necessary for the introduction of cis unsaturation into fatty acids. Catalyzes the dehydration of (3R)-3-hydroxydecanoyl-ACP to E-(2)-decenoyl-ACP and then its isomerization to Z-(3)-decenoyl-ACP. Can catalyze the dehydratase reaction for beta-hydroxyacyl-ACPs with saturated chain lengths up to 16:0, being most active on intermediate chain length. Is inactive in the dehydration of long chain unsaturated beta-hydroxyacyl-ACP.
- Specific Function
- 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase activity
- Gene Name
- fabA
- Uniprot ID
- P0A6Q3
- Uniprot Name
- 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase
- Molecular Weight
- 18968.945 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]
- Kind
- Protein
- Organism
- Shigella flexneri
- Pharmacological action
- Unknown
- General Function
- Trans-2-decenoyl-acyl-carrier-protein isomerase activity
- Specific Function
- Necessary for the introduction of cis unsaturation into fatty acids. Catalyzes the dehydration of (3R)-3-hydroxydecanoyl-ACP to E-(2)-decenoyl-ACP and then its isomerization to Z-(3)-decenoyl-ACP. ...
- Gene Name
- fabA
- Uniprot ID
- P0A6Q5
- Uniprot Name
- 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase
- Molecular Weight
- 18968.945 Da
References
Drug created at June 13, 2005 13:24 / Updated at December 14, 2023 19:14