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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
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
(3-{[3-(ethylamino)propyl]amino}propyl)(propyl)amine
SMILES
CCCNCCCNCCCNCC
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganonitrogen compounds
ClassAmines
Sub ClassSecondary amines
Direct ParentDialkylamines
Alternative Parents
Substituents
  • Secondary aliphatic amine
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
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 substrateNon-inhibitor0.9103
CYP450 2D6 substrateNon-inhibitor0.8929
CYP450 2C19 substrateNon-inhibitor0.9079
CYP450 3A4 substrateNon-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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
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