Identification
- Generic Name
- 4-Phenylbutylamine
- DrugBank Accession Number
- DB04311
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-Phenylbutylamine (DB04311)
- Weight
- Average: 149.2328
Monoisotopic: 149.120449485 - Chemical Formula
- C10H15N
- Synonyms
- Not Available
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
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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. 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenylbutylamines
- Direct Parent
- Phenylbutylamines
- Alternative Parents
- Aralkylamines / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Amine / Aralkylamine / Aromatic homomonocyclic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Phenylbutylamine / Primary aliphatic amine / Primary amine
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- UG8K2LT79Y
- CAS number
- Not Available
- InChI Key
- AGNFWIZBEATIAK-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
- IUPAC Name
- 4-phenylbutan-1-amine
- SMILES
- NCCCCC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 83242
- PubChem Substance
- 46507483
- ChemSpider
- 75107
- BindingDB
- 50113840
- ChEMBL
- CHEMBL79512
- ZINC
- ZINC000002567989
- PDBe Ligand
- PBN
- PDB Entries
- 1tni / 1utp
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
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 0.432 mg/mL ALOGPS logP 2.3 ALOGPS logP 2.28 Chemaxon logS -2.5 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 4 Chemaxon Refractivity 48.49 m3·mol-1 Chemaxon Polarizability 18.48 Å3 Chemaxon Number of Rings 1 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 + 0.9913 Blood Brain Barrier + 0.9421 Caco-2 permeable + 0.8194 P-glycoprotein substrate Non-substrate 0.6293 P-glycoprotein inhibitor I Non-inhibitor 0.9671 P-glycoprotein inhibitor II Non-inhibitor 0.9555 Renal organic cation transporter Non-inhibitor 0.5076 CYP450 2C9 substrate Non-substrate 0.8669 CYP450 2D6 substrate Substrate 0.7216 CYP450 3A4 substrate Non-substrate 0.8016 CYP450 1A2 substrate Inhibitor 0.8366 CYP450 2C9 inhibitor Non-inhibitor 0.7399 CYP450 2D6 inhibitor Inhibitor 0.8387 CYP450 2C19 inhibitor Inhibitor 0.5493 CYP450 3A4 inhibitor Non-inhibitor 0.6772 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6876 Ames test Non AMES toxic 0.887 Carcinogenicity Non-carcinogens 0.8065 Biodegradation Ready biodegradable 0.6993 Rat acute toxicity 2.4761 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7666 hERG inhibition (predictor II) Non-inhibitor 0.7572
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-9200000000-330a9d835215677bf901 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f7o-9800000000-684be6602f291ecd8cbb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9500000000-0ed415a7793826ce9a84 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-b0f15659a34a70feae5a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-2708ea8cf71b71cbaf02 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-002f-9100000000-f83709cf97f3aa067b3e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9200000000-83bf961e1a7d1ee4dfad 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]- 131.16658 predictedDeepCCS 1.0 (2019) [M+H]+ 134.53963 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.64723 predictedDeepCCS 1.0 (2019)
Targets
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- 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