N-ethyl-N-[3-(propylamino)propyl]propane-1,3-diamine

Identification

Name
N-ethyl-N-[3-(propylamino)propyl]propane-1,3-diamine
Accession Number
DB04633
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • BE3
External IDs
B33
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 201.3522
Monoisotopic: 201.220497879
Chemical Formula
C11H27N3
InChI Key
ZFYULDAPZWEGGQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H27N3/c1-3-7-13-9-6-11-14-10-5-8-12-4-2/h12-14H,3-11H2,1-2H3
IUPAC Name
(3-{[3-(ethylamino)propyl]amino}propyl)(propyl)amine
SMILES
CCCNCCCNCCCNCC

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UDiamine acetyltransferase 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
  • Humans and other mammals
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
5494411
PubChem Substance
46508123
ChemSpider
4591861
HET
B33
PDB Entries
2b4b

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 Solubility0.881 mg/mLALOGPS
logP0.99ALOGPS
logP0.43ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)11.1ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area36.09 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity63.89 m3·mol-1ChemAxon
Polarizability27.1 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9885
Blood Brain Barrier+0.7582
Caco-2 permeable+0.6779
P-glycoprotein substrateSubstrate0.6695
P-glycoprotein inhibitor INon-inhibitor0.7337
P-glycoprotein inhibitor IINon-inhibitor0.5786
Renal organic cation transporterNon-inhibitor0.7182
CYP450 2C9 substrateNon-substrate0.873
CYP450 2D6 substrateNon-substrate0.5078
CYP450 3A4 substrateNon-substrate0.7617
CYP450 1A2 substrateNon-inhibitor0.5811
CYP450 2C9 inhibitorNon-inhibitor0.9103
CYP450 2D6 inhibitorNon-inhibitor0.8929
CYP450 2C19 inhibitorNon-inhibitor0.9079
CYP450 3A4 inhibitorNon-inhibitor0.9666
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.948
Ames testNon AMES toxic0.9586
CarcinogenicityCarcinogens 0.5389
BiodegradationReady biodegradable0.6996
Rat acute toxicity2.2787 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7847
hERG inhibition (predictor II)Non-inhibitor0.6287
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
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Dialkylamines
Alternative Parents
Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Secondary aliphatic amine / Organopnictogen compound / Hydrocarbon derivative / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Diamine n-acetyltransferase activity
Specific Function
Enzyme which catalyzes the acetylation of polyamines. Substrate specificity: norspermidine = spermidine >> spermine > N(1)-acetylspermine > putrescine. This highly regulated enzyme allows a fine at...
Gene Name
SAT1
Uniprot ID
P21673
Uniprot Name
Diamine acetyltransferase 1
Molecular Weight
20023.8 Da
References
  1. Bewley MC, Graziano V, Jiang J, Matz E, Studier FW, Pegg AE, Coleman CS, Flanagan JM: Structures of wild-type and mutant human spermidine/spermine N1-acetyltransferase, a potential therapeutic drug target. Proc Natl Acad Sci U S A. 2006 Feb 14;103(7):2063-8. Epub 2006 Feb 2. [PubMed:16455797]
  2. 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 September 11, 2007 11:49 / Updated on December 01, 2017 15:30