N-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate
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Identification
- Generic Name
- N-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate
- DrugBank Accession Number
- DB02643
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 336.554
Monoisotopic: 336.257239777 - Chemical Formula
- C17H38NO3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UInsulin-like growth factor I Not Available Humans UAmine oxidase [flavin-containing] B Not Available Humans UPenton protein Not Available HAdV-2 - 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 organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic sulfonic acids and derivatives
- Sub Class
- Organosulfonic acids and derivatives
- Direct Parent
- Organosulfonic acids
- Alternative Parents
- Tetraalkylammonium salts / Sulfonyls / Alkanesulfonic acids / Organopnictogen compounds / Organic salts / Organic oxides / Hydrocarbon derivatives / Amines / Organic cations
- Substituents
- Aliphatic acyclic compound / Alkanesulfonic acid / Amine / Hydrocarbon derivative / Organic cation / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organic salt / Organonitrogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- R6P3KW3E8U
- CAS number
- Not Available
- InChI Key
- IZWSFJTYBVKZNK-UHFFFAOYSA-O
- InChI
- InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/p+1
- IUPAC Name
- dodecyldimethyl(3-sulfopropyl)azanium
- SMILES
- CCCCCCCCCCCC[N+](C)(C)CCCS(O)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 84704
- PubChem Substance
- 46505495
- ChemSpider
- 76414
- ZINC
- ZINC000014880434
- PDBe Ligand
- C15
- PDB Entries
- 1gzr / 1gzy / 1gzz / 1h02 / 1x9p / 1x9t / 2vz2 / 2xcg / 2xfn / 2xfp … show 18 more
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 0.000189 mg/mL ALOGPS logP 0.35 ALOGPS logP -0.011 Chemaxon logS -6.3 ALOGPS pKa (Strongest Acidic) -0.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.37 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 106.14 m3·mol-1 Chemaxon Polarizability 41.89 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 - 0.9689 Blood Brain Barrier + 0.8857 Caco-2 permeable - 0.5863 P-glycoprotein substrate Non-substrate 0.5304 P-glycoprotein inhibitor I Non-inhibitor 0.8405 P-glycoprotein inhibitor II Non-inhibitor 0.9826 Renal organic cation transporter Non-inhibitor 0.8548 CYP450 2C9 substrate Non-substrate 0.8505 CYP450 2D6 substrate Non-substrate 0.8052 CYP450 3A4 substrate Non-substrate 0.5149 CYP450 1A2 substrate Non-inhibitor 0.8291 CYP450 2C9 inhibitor Non-inhibitor 0.847 CYP450 2D6 inhibitor Non-inhibitor 0.8874 CYP450 2C19 inhibitor Non-inhibitor 0.7852 CYP450 3A4 inhibitor Non-inhibitor 0.9604 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9658 Ames test Non AMES toxic 0.6368 Carcinogenicity Carcinogens 0.7586 Biodegradation Ready biodegradable 0.9271 Rat acute toxicity 2.5833 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.7352 hERG inhibition (predictor II) Non-inhibitor 0.5525
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0udr-9530000000-71c3994f0a842e38b53e 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]- 186.33194 predictedDeepCCS 1.0 (2019) [M+H]+ 188.72481 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.85468 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsInsulin-like growth factor I
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- The insulin-like growth factors, isolated from plasma, are structurally and functionally related to insulin but have a much higher growth-promoting activity. May be a physiological regulator of [1-14C]-2-deoxy-D-glucose (2DG) transport and glycogen synthesis in osteoblasts. Stimulates glucose transport in bone-derived osteoblastic (PyMS) cells and is effective at much lower concentrations than insulin, not only regarding glycogen and DNA synthesis but also with regard to enhancing glucose uptake. May play a role in synapse maturation (PubMed:21076856, PubMed:24132240). Ca(2+)-dependent exocytosis of IGF1 is required for sensory perception of smell in the olfactory bulb (By similarity). Acts as a ligand for IGF1R. Binds to the alpha subunit of IGF1R, leading to the activation of the intrinsic tyrosine kinase activity which autophosphorylates tyrosine residues in the beta subunit thus initiating a cascade of down-stream signaling events leading to activation of the PI3K-AKT/PKB and the Ras-MAPK pathways. Binds to integrins ITGAV:ITGB3 and ITGA6:ITGB4. Its binding to integrins and subsequent ternary complex formation with integrins and IGFR1 are essential for IGF1 signaling. Induces the phosphorylation and activation of IGFR1, MAPK3/ERK1, MAPK1/ERK2 and AKT1 (PubMed:19578119, PubMed:22351760, PubMed:23243309, PubMed:23696648). As part of the MAPK/ERK signaling pathway, acts as a negative regulator of apoptosis in cardiomyocytes via promotion of STUB1/CHIP-mediated ubiquitination and degradation of ICER-type isoforms of CREM (By similarity)
- Specific Function
- growth factor activity
- Gene Name
- IGF1
- Uniprot ID
- P05019
- Uniprot Name
- Insulin-like growth factor I
- Molecular Weight
- 21841.02 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]
2. DetailsAmine oxidase [flavin-containing] B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the oxidative deamination of primary and some secondary amines such as neurotransmitters, and exogenous amines including the tertiary amine, neurotoxin 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP), with concomitant reduction of oxygen to hydrogen peroxide and participates in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues (PubMed:11049757, PubMed:11134050, PubMed:20493079, PubMed:8316221, PubMed:8665924). Preferentially degrades benzylamine and phenylethylamine (PubMed:11049757, PubMed:11134050, PubMed:20493079, PubMed:8316221, PubMed:8665924)
- Specific Function
- aliphatic amine oxidase activity
- Gene Name
- MAOB
- Uniprot ID
- P27338
- Uniprot Name
- Amine oxidase [flavin-containing] B
- Molecular Weight
- 58762.475 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]
3. DetailsPenton protein
- Kind
- Protein
- Organism
- HAdV-2
- Pharmacological action
- Unknown
- General Function
- Major capsid protein that self-associates to form penton base pentamers, each in the shape of a pentagon, situated at the 12 vertices of the pseudo T=25 capsid. Involved in virus secondary attachment to host cell after initial attachment by the fiber protein. Binds host integrin heterodimer ITGAV-ITGB5 (alphaV-beta5) thereby triggering clathrin-mediated endocytosis of virions. Mediates initial virus attachment to CXADR-negative cells. Binding to integrins ITGAV-ITGB5 also seems to induce macropinocytosis uptake of the virus. As the virus enters the host cell, penton proteins are shed concomitant with virion acidification in the endosome.
- Specific Function
- structural molecule activity
- Gene Name
- Not Available
- Uniprot ID
- P03276
- Uniprot Name
- Penton protein
- Molecular Weight
- 63254.24 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 August 01, 2020 13:44