Identification
- Generic Name
- Benzylamine
- DrugBank Accession Number
- DB02464
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Benzylamine (DB02464)
- Weight
- Average: 107.1531
Monoisotopic: 107.073499293 - Chemical Formula
- C7H9N
- 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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTrypsin-1 Not Available Humans UTrypsin-2 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
Products
Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.- Mixture Products
Name Ingredients Dosage Route Labeller Marketing Start Marketing End Region Image 75% Alcohol Wipes Benzylamine (0.1 mg/100mL) + Ethanol (75 mL/100mL) + Methylisothiazolinone (0.1 mg/100mL) Cloth Topical Zhejiang Lake Products Co.,Ltd 2020-06-09 Not applicable US 
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenylmethylamines
- Direct Parent
- Phenylmethylamines
- Alternative Parents
- Benzylamines / Aralkylamines / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Amine / Aralkylamine / Aromatic homomonocyclic compound / Benzylamine / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Phenylmethylamine / Primary aliphatic amine
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- aralkylamine, primary amine (CHEBI:40538)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- A1O31ROR09
- CAS number
- 100-46-9
- InChI Key
- WGQKYBSKWIADBV-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
- IUPAC Name
- 1-phenylmethanamine
- SMILES
- NCC1=CC=CC=C1
References
- Synthesis Reference
Richard A. Plunkett, Jerry L. Neff, Timothy A. Bemish, "Process for the production of benzylamine and dibenzylamine." U.S. Patent US4163025, issued May, 1971.
US4163025- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0033871
- KEGG Compound
- C15562
- PubChem Compound
- 7504
- PubChem Substance
- 46507683
- ChemSpider
- 7223
- BindingDB
- 10999
- ChEBI
- 40538
- ChEMBL
- CHEMBL522
- ZINC
- ZINC000006096244
- PDBe Ligand
- ABN
- Wikipedia
- Benzylamine
- PDB Entries
- 1n6x / 1n6y / 1utj / 1utn / 2bza / 2eus / 2hxc / 3nzj / 4ev5 / 4jsq … show 7 more
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
Form Route Strength Cloth Topical - Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 10 °C PhysProp boiling point (°C) 185 °C PhysProp water solubility 1E+006 mg/L (at 20 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP 1.09 HANSCH,C ET AL. (1995) pKa 9.33 (at 25 °C) WEAST,RC (1985) - Predicted Properties
Property Value Source Water Solubility 9.71 mg/mL ALOGPS logP 0.9 ALOGPS logP 1.1 Chemaxon logS -1 ALOGPS pKa (Strongest Basic) 9.3 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 1 Chemaxon Refractivity 34.53 m3·mol-1 Chemaxon Polarizability 12.32 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 + 0.9926 Blood Brain Barrier + 0.9382 Caco-2 permeable + 0.8407 P-glycoprotein substrate Non-substrate 0.8225 P-glycoprotein inhibitor I Non-inhibitor 0.9845 P-glycoprotein inhibitor II Non-inhibitor 0.9601 Renal organic cation transporter Non-inhibitor 0.6882 CYP450 2C9 substrate Non-substrate 0.8819 CYP450 2D6 substrate Non-substrate 0.6766 CYP450 3A4 substrate Non-substrate 0.8479 CYP450 1A2 substrate Inhibitor 0.8224 CYP450 2C9 inhibitor Inhibitor 0.5721 CYP450 2D6 inhibitor Non-inhibitor 0.8321 CYP450 2C19 inhibitor Non-inhibitor 0.7125 CYP450 3A4 inhibitor Non-inhibitor 0.8658 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.679 Ames test Non AMES toxic 0.9473 Carcinogenicity Non-carcinogens 0.5871 Biodegradation Ready biodegradable 0.6776 Rat acute toxicity 2.3096 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8813 hERG inhibition (predictor II) Non-inhibitor 0.8996
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 118.4180712 predictedDarkChem Lite v0.1.0 [M-H]- 118.3262712 predictedDarkChem Lite v0.1.0 [M-H]- 118.2660712 predictedDarkChem Lite v0.1.0 [M-H]- 119.41603 predictedDeepCCS 1.0 (2019) [M+H]+ 119.2182712 predictedDarkChem Lite v0.1.0 [M+H]+ 119.2188712 predictedDarkChem Lite v0.1.0 [M+H]+ 119.3806712 predictedDarkChem Lite v0.1.0 [M+H]+ 122.03529 predictedDeepCCS 1.0 (2019) [M+Na]+ 118.7724712 predictedDarkChem Lite v0.1.0 [M+Na]+ 118.7718712 predictedDarkChem Lite v0.1.0 [M+Na]+ 118.9199712 predictedDarkChem Lite v0.1.0 [M+Na]+ 130.39445 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- In the ileum, may be involved in defensin processing, including DEFA5.
- Gene Name
- PRSS2
- Uniprot ID
- P07478
- Uniprot Name
- Trypsin-2
- Molecular Weight
- 26487.55 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 July 02, 2020 13:17