N-ethyl-N-[3-(propylamino)propyl]propane-1,3-diamine
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Identification
- Generic Name
- N-ethyl-N-[3-(propylamino)propyl]propane-1,3-diamine
- DrugBank Accession Number
- DB04633
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 201.3522
Monoisotopic: 201.220497879 - Chemical Formula
- C11H27N3
- Synonyms
- Not Available
- External IDs
- B33
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDiamine acetyltransferase 1 Not Available Humans - 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- Aliphatic acyclic compound / Hydrocarbon derivative / Organopnictogen compound / Secondary aliphatic amine
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Humans and other mammals
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
- ethyl(3-{[3-(propylamino)propyl]amino}propyl)amine
- SMILES
- CCCNCCCNCCCNCC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5494411
- PubChem Substance
- 46508123
- ChemSpider
- 4591861
- ZINC
- ZINC000012504444
- PDBe Ligand
- B33
- PDB Entries
- 2b4b
Clinical Trials
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
Property Value Source Water Solubility 0.881 mg/mL ALOGPS logP 0.99 ALOGPS logP 0.43 Chemaxon logS -2.4 ALOGPS pKa (Strongest Basic) 10.72 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 36.09 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 63.89 m3·mol-1 Chemaxon Polarizability 27.1 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.9103 CYP450 2D6 inhibitor Non-inhibitor 0.8929 CYP450 2C19 inhibitor Non-inhibitor 0.9079 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0629-7900000000-92953bf7d03bec42caf1 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-2590000000-72de14b885c3171cdb28 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-a94622855525adffbad5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-9100000000-9fbcdae546bf9ded3bd8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0390000000-c23b04f0050c387a0d44 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0abj-9000000000-48d58f07b3ddc29bd6b3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-d96bcde368ca02a81eec Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 147.01811 predictedDeepCCS 1.0 (2019) [M+H]+ 149.80287 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.10988 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDiamine acetyltransferase 1
- Kind
- Protein
- Organism
- Humans
- 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
- 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. [Article]
- 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. [Article]
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52