Identification
- Generic Name
- Amylamine
- DrugBank Accession Number
- DB02045
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Amylamine (DB02045)
- Weight
- Average: 87.1634
Monoisotopic: 87.104799421 - Chemical Formula
- C5H13N
- Synonyms
- Not Available
- External IDs
- FEMA NO. 4242
- NSC-7906
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTrypsin-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.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 monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Monoalkylamines
- Alternative Parents
- Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Hydrocarbon derivative / Organopnictogen compound / Primary aliphatic amine
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- primary aliphatic amine (CHEBI:74848) / an amine (CPD-3681)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- E05QM3V8EF
- CAS number
- 110-58-7
- InChI Key
- DPBLXKKOBLCELK-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3
- IUPAC Name
- pentan-1-amine
- SMILES
- CCCCCN
References
- General References
- Not Available
- External Links
- PubChem Compound
- 8060
- PubChem Substance
- 46504924
- ChemSpider
- 7769
- ChEBI
- 74848
- ZINC
- ZINC000001586308
- PDBe Ligand
- AML
- Wikipedia
- Pentylamine
- PDB Entries
- 1jir / 3tv3 / 3twc / 6ax4 / 7qzl
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) -55 °C PhysProp boiling point (°C) 104.3 °C PhysProp water solubility 1E+006 mg/L (at 20 °C) RIDDICK,JA ET AL. (1986) logP 1.49 HANSCH,C ET AL. (1995) pKa 10.6 (at 25 °C) PERRIN,DD (1965) - Predicted Properties
Property Value Source Water Solubility 18.0 mg/mL ALOGPS logP 1.39 ALOGPS logP 1.14 Chemaxon logS -0.69 ALOGPS pKa (Strongest Basic) 10.21 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 26.02 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 28.39 m3·mol-1 Chemaxon Polarizability 11.68 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9964 Blood Brain Barrier + 0.9689 Caco-2 permeable + 0.7847 P-glycoprotein substrate Non-substrate 0.5107 P-glycoprotein inhibitor I Non-inhibitor 0.9058 P-glycoprotein inhibitor II Non-inhibitor 0.908 Renal organic cation transporter Non-inhibitor 0.7049 CYP450 2C9 substrate Non-substrate 0.8558 CYP450 2D6 substrate Substrate 0.6346 CYP450 3A4 substrate Non-substrate 0.7464 CYP450 1A2 substrate Inhibitor 0.5268 CYP450 2C9 inhibitor Non-inhibitor 0.9254 CYP450 2D6 inhibitor Non-inhibitor 0.7007 CYP450 2C19 inhibitor Non-inhibitor 0.8783 CYP450 3A4 inhibitor Non-inhibitor 0.8921 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8255 Ames test Non AMES toxic 0.9318 Carcinogenicity Carcinogens 0.5325 Biodegradation Ready biodegradable 0.7835 Rat acute toxicity 2.2883 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8811 hERG inhibition (predictor II) Non-inhibitor 0.6832
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key GC-MS Spectrum - EI-B GC-MS splash10-001i-9000000000-859df44a2273d5f6066d Mass Spectrum (Electron Ionization) MS splash10-001i-9000000000-df85fcbed825d3ed06e3 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available 1H NMR Spectrum 1D NMR Not Applicable 13C NMR Spectrum 1D NMR Not Applicable
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
- Gene Name
- PRSS1
- Uniprot ID
- P07477
- Uniprot Name
- Trypsin-1
- Molecular Weight
- 26557.88 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52