Identification
NameN-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate
Accession NumberDB02643  (EXPT00799)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNIINot Available
CAS numberNot Available
WeightAverage: 336.554
Monoisotopic: 336.257239777
Chemical FormulaC17H38NO3S
InChI KeyIZWSFJTYBVKZNK-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Penton proteinProteinunknownNot AvailableHAdV-2P03276 details
Insulin-like growth factor IProteinunknownNot AvailableHumanP05019 details
Amine oxidase [flavin-containing] BProteinunknownNot AvailableHumanP27338 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.000189 mg/mLALOGPS
logP0.35ALOGPS
logP-0.011ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)-0.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 Å2ChemAxon
Rotatable Bond Count15ChemAxon
Refractivity106.13 m3·mol-1ChemAxon
Polarizability41.89 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9689
Blood Brain Barrier+0.8857
Caco-2 permeable-0.5863
P-glycoprotein substrateNon-substrate0.5304
P-glycoprotein inhibitor INon-inhibitor0.8405
P-glycoprotein inhibitor IINon-inhibitor0.9826
Renal organic cation transporterNon-inhibitor0.8548
CYP450 2C9 substrateNon-substrate0.8505
CYP450 2D6 substrateNon-substrate0.8052
CYP450 3A4 substrateNon-substrate0.5149
CYP450 1A2 substrateNon-inhibitor0.8291
CYP450 2C9 inhibitorNon-inhibitor0.847
CYP450 2D6 inhibitorNon-inhibitor0.8874
CYP450 2C19 inhibitorNon-inhibitor0.7852
CYP450 3A4 inhibitorNon-inhibitor0.9604
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9658
Ames testNon AMES toxic0.6368
CarcinogenicityCarcinogens 0.7586
BiodegradationReady biodegradable0.9271
Rat acute toxicity2.5833 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.7352
hERG inhibition (predictor II)Non-inhibitor0.5525
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities 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).
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassOrganic sulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative ParentsTetraalkylammonium salts / Sulfonyls / Alkanesulfonic acids / Organopnictogen compounds / Organic salts / Organic oxides / Hydrocarbon derivatives / Amines / Organic cations
SubstituentsQuaternary ammonium salt / Organosulfonic acid / Sulfonyl / Alkanesulfonic acid / Tetraalkylammonium salt / Amine / Organonitrogen compound / Hydrocarbon derivative / Organic salt / Organic oxide
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
HAdV-2
Pharmacological action
unknown
General Function:
Structural molecule activity
Specific 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 ...
Gene Name:
Not Available
Uniprot ID:
P03276
Uniprot Name:
Penton protein
Molecular Weight:
63254.24 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. 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. [PubMed:17016423 ]
  3. 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. [PubMed:10592235 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Integrin binding
Specific 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 rat bone-derived osteoblastic (PyMS) cells and is effective at much lower concentrations t...
Gene Name:
IGF1
Uniprot ID:
P05019
Uniprot Name:
Insulin-like growth factor I
Molecular Weight:
21841.02 Da
References
  1. 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. [PubMed:10592235 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Primary amine oxidase activity
Specific Function:
Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues. MAOB preferentially degrades benzylamine and phenylethylamine.
Gene Name:
MAOB
Uniprot ID:
P27338
Uniprot Name:
Amine oxidase [flavin-containing] B
Molecular Weight:
58762.475 Da
References
  1. 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. [PubMed:10592235 ]
Drug created on June 13, 2005 07:24 / Updated on June 11, 2017 20:40