[3-(Dodecanoylamino)Propyl](Hydroxy)Dimethylammonium

Identification

Name
[3-(Dodecanoylamino)Propyl](Hydroxy)Dimethylammonium
Accession Number
DB01736  (EXPT02014)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 300.4799
Monoisotopic: 300.277678406
Chemical Formula
C17H36N2O2
InChI Key
JNGWKQJZIUZUPR-UHFFFAOYSA-N
InChI
InChI=1S/C17H36N2O2/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2,3)21/h4-16H2,1-3H3,(H,18,20)
IUPAC Name
N-[3-(dimethyl-oxo-λ⁵-azanyl)propyl]dodecanamide
SMILES
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-]

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UADP/ATP translocase 1Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
94599
PubChem Substance
46506674
ChemSpider
85363
HET
LDM
PDB Entries
1okc

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.0019 mg/mLALOGPS
logP2.24ALOGPS
logP2.85ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)15.85ChemAxon
pKa (Strongest Basic)4.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.98 Å2ChemAxon
Rotatable Bond Count14ChemAxon
Refractivity90.33 m3·mol-1ChemAxon
Polarizability39.14 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6314
Blood Brain Barrier+0.9716
Caco-2 permeable-0.5607
P-glycoprotein substrateSubstrate0.5486
P-glycoprotein inhibitor INon-inhibitor0.7762
P-glycoprotein inhibitor IINon-inhibitor0.8579
Renal organic cation transporterNon-inhibitor0.8698
CYP450 2C9 substrateNon-substrate0.8645
CYP450 2D6 substrateNon-substrate0.7503
CYP450 3A4 substrateSubstrate0.5295
CYP450 1A2 substrateNon-inhibitor0.7954
CYP450 2C9 inhibitorNon-inhibitor0.8582
CYP450 2D6 inhibitorNon-inhibitor0.832
CYP450 2C19 inhibitorNon-inhibitor0.773
CYP450 3A4 inhibitorNon-inhibitor0.8784
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9876
Ames testNon AMES toxic0.7081
CarcinogenicityCarcinogens 0.6628
BiodegradationReady biodegradable0.8888
Rat acute toxicity2.4803 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9779
hERG inhibition (predictor II)Non-inhibitor0.5787
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty amides
Direct Parent
N-acyl amines
Alternative Parents
Trialkyl amine oxides / Secondary carboxylic acid amides / Trisubstituted amine oxides and derivatives / Organopnictogen compounds / Organic zwitterions / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
N-acyl-amine / Trialkyl amine oxide / Carboxamide group / Secondary carboxylic acid amide / Trisubstituted n-oxide / N-oxide / Carboxylic acid derivative / Organic oxygen compound / Hydrocarbon derivative / Organic zwitterion
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Adenine transmembrane transporter activity
Specific Function
Catalyzes the exchange of cytoplasmic ADP with mitochondrial ATP across the mitochondrial inner membrane.
Gene Name
SLC25A4
Uniprot ID
P12235
Uniprot Name
ADP/ATP translocase 1
Molecular Weight
33064.265 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 August 02, 2018 04:40