1-Hexadecanosulfonyl-O-L-Serine
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Identification
- Generic Name
- 1-Hexadecanosulfonyl-O-L-Serine
- DrugBank Accession Number
- DB03692
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 393.582
Monoisotopic: 393.254894053 - Chemical Formula
- C19H39NO5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhospholipase A1 Not Available Escherichia coli (strain K12) - 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 l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- L-alpha-amino acids
- Alternative Parents
- Sulfonic acid esters / Organosulfonic acid esters / Sulfonyls / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives show 1 more
- Substituents
- Aliphatic acyclic compound / Amine / Amino acid / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / L-alpha-amino acid / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organic oxide show 12 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NKAIXQDVYXAWPS-SFHVURJKSA-N
- InChI
- InChI=1S/C19H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(23,24)25-17-18(20)19(21)22/h18H,2-17,20H2,1H3,(H,21,22)/t18-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-[(hexadecane-1-sulfonyl)oxy]propanoic acid
- SMILES
- [H][C@](N)(COS(=O)(=O)CCCCCCCCCCCCCCCC)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17754154
- PubChem Substance
- 46508679
- ChemSpider
- 16744187
- ZINC
- ZINC000014880865
- PDBe Ligand
- S1H
- PDB Entries
- 1fw3
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 0.000448 mg/mL ALOGPS logP 2.21 ALOGPS logP 2.86 Chemaxon logS -5.9 ALOGPS pKa (Strongest Acidic) 1.54 Chemaxon pKa (Strongest Basic) 8.57 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 106.69 Å2 Chemaxon Rotatable Bond Count 19 Chemaxon Refractivity 104 m3·mol-1 Chemaxon Polarizability 47.23 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 + 0.9194 Blood Brain Barrier + 0.7214 Caco-2 permeable - 0.6259 P-glycoprotein substrate Non-substrate 0.5501 P-glycoprotein inhibitor I Non-inhibitor 0.7941 P-glycoprotein inhibitor II Non-inhibitor 0.9943 Renal organic cation transporter Non-inhibitor 0.9353 CYP450 2C9 substrate Non-substrate 0.8934 CYP450 2D6 substrate Non-substrate 0.8122 CYP450 3A4 substrate Non-substrate 0.6429 CYP450 1A2 substrate Non-inhibitor 0.7313 CYP450 2C9 inhibitor Non-inhibitor 0.8167 CYP450 2D6 inhibitor Non-inhibitor 0.8845 CYP450 2C19 inhibitor Non-inhibitor 0.7609 CYP450 3A4 inhibitor Non-inhibitor 0.9269 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9832 Ames test Non AMES toxic 0.7086 Carcinogenicity Non-carcinogens 0.6197 Biodegradation Ready biodegradable 0.7161 Rat acute toxicity 2.2047 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8858 hERG inhibition (predictor II) Non-inhibitor 0.8622
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-006w-9664000000-1289b4bf887ee4451b42 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0007-3079000000-d6a94ccdf3da32a0d5df Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-0009000000-b0b1e68365b89c671445 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-2019000000-47893968d1e2ea7f7bf8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4r-2924000000-2e3cee5787e4795f59cb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9326000000-20d743cddfcf54b703c2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052g-9200000000-3d8929866cab5cdf37bc 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]- 187.50652 predictedDeepCCS 1.0 (2019) [M+H]+ 189.86452 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.95767 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPhospholipase A1
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Protein homodimerization activity
- Specific Function
- Has broad substrate specificity including hydrolysis of phosphatidylcholine with phospholipase A2 (EC 3.1.1.4) and phospholipase A1 (EC 3.1.1.32) activities. Strong expression leads to outer membra...
- Gene Name
- pldA
- Uniprot ID
- P0A921
- Uniprot Name
- Phospholipase A1
- Molecular Weight
- 33162.93 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52