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Identification
NameN-ethyl-N-[3-(propylamino)propyl]propane-1,3-diamine
Accession NumberDB04633
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
Synonyms
SynonymLanguageCode
BE3Not AvailableNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 201.3522
Monoisotopic: 201.220497879
Chemical FormulaC11H27N3
InChI KeyZFYULDAPZWEGGQ-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
ethyl(3-{[3-(propylamino)propyl]amino}propyl)amine
SMILES
CCCNCCCNCCCNCC
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassPolyamines
Direct parentPolyamines
Alternative parentsDialkylamines
SubstituentsNot Available
Classification descriptionThis compound belongs to the polyamines. These are compounds containing more than one amine group.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organisms
  • Humans and other mammals
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9885
Blood Brain Barrier + 0.7582
Caco-2 permeable + 0.6779
P-glycoprotein substrate Substrate 0.6695
P-glycoprotein inhibitor I Non-inhibitor 0.7337
P-glycoprotein inhibitor II Non-inhibitor 0.5786
Renal organic cation transporter Non-inhibitor 0.7182
CYP450 2C9 substrate Non-substrate 0.873
CYP450 2D6 substrate Non-substrate 0.5078
CYP450 3A4 substrate Non-substrate 0.7617
CYP450 1A2 substrate Non-inhibitor 0.5811
CYP450 2C9 substrate Non-inhibitor 0.9103
CYP450 2D6 substrate Non-inhibitor 0.8929
CYP450 2C19 substrate Non-inhibitor 0.9079
CYP450 3A4 substrate Non-inhibitor 0.9666
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.948
Ames test Non AMES toxic 0.9586
Carcinogenicity Carcinogens 0.5389
Biodegradation Ready biodegradable 0.6996
Rat acute toxicity 2.2787 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.7847
hERG inhibition (predictor II) Non-inhibitor 0.6287
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility8.81e-01 g/lALOGPS
logP0.99ALOGPS
logP0.43ChemAxon
logS-2.4ALOGPS
pKa (strongest basic)11.1ChemAxon
physiological charge3ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count3ChemAxon
polar surface area36.09ChemAxon
rotatable bond count11ChemAxon
refractivity63.89ChemAxon
polarizability27.1ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound5494411
PubChem Substance46508123
ChemSpider4591861
HETB33
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Diamine acetyltransferase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Diamine acetyltransferase 1 P21673 Details

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
  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

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Drug created on September 11, 2007 11:49 / Updated on September 16, 2013 17:25