N-(pyridin-3-ylmethyl)aniline
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Identification
- Generic Name
- N-(pyridin-3-ylmethyl)aniline
- DrugBank Accession Number
- DB06851
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 184.2371
Monoisotopic: 184.100048394 - Chemical Formula
- C12H12N2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UInorganic pyrophosphatase Not Available Burkholderia pseudomallei (strain 1710b) ULeukotriene A-4 hydrolase 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 phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Phenylalkylamines
- Alternative Parents
- Aniline and substituted anilines / Secondary alkylarylamines / Pyridines and derivatives / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Organoheterocyclic compound / Organopnictogen compound / Phenylalkylamine
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 24B88BKX5U
- CAS number
- Not Available
- InChI Key
- BJXLHKJBRORJJJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2
- IUPAC Name
- N-[(pyridin-3-yl)methyl]aniline
- SMILES
- C(NC1=CC=CC=C1)C1=CC=CN=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1082702
- PubChem Substance
- 99443322
- ChemSpider
- 923306
- BindingDB
- 50294172
- ChEMBL
- CHEMBL264669
- ZINC
- ZINC000000798246
- PDBe Ligand
- 11X
- PDB Entries
- 3ej0 / 3ftv / 3ftw
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 2.1 mg/mL ALOGPS logP 2.47 ALOGPS logP 1.95 Chemaxon logS -1.9 ALOGPS pKa (Strongest Basic) 4.86 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 24.92 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 58.71 m3·mol-1 Chemaxon Polarizability 20.73 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9702 Blood Brain Barrier + 0.9758 Caco-2 permeable + 0.7345 P-glycoprotein substrate Non-substrate 0.7742 P-glycoprotein inhibitor I Non-inhibitor 0.9382 P-glycoprotein inhibitor II Non-inhibitor 0.7883 Renal organic cation transporter Non-inhibitor 0.5876 CYP450 2C9 substrate Non-substrate 0.8228 CYP450 2D6 substrate Non-substrate 0.7325 CYP450 3A4 substrate Non-substrate 0.7569 CYP450 1A2 substrate Inhibitor 0.907 CYP450 2C9 inhibitor Non-inhibitor 0.6857 CYP450 2D6 inhibitor Inhibitor 0.8109 CYP450 2C19 inhibitor Inhibitor 0.8925 CYP450 3A4 inhibitor Inhibitor 0.5846 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8722 Ames test AMES toxic 0.5904 Carcinogenicity Non-carcinogens 0.8016 Biodegradation Not ready biodegradable 0.9811 Rat acute toxicity 2.4857 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9322 hERG inhibition (predictor II) Non-inhibitor 0.7136
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-05nf-4900000000-c0ae851f143928214c73 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-3eef0c3a03b27e17aac8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-4184ff2073c571761c0c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9200000000-d1004eb16122c9b1e770 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-5900000000-6e2d2b08bac09855ab38 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-9000000000-b9270c1d7251e80f9a18 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00lu-6900000000-7c07fad8f13c6c5399bf 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]- 135.9575 predictedDeepCCS 1.0 (2019) [M+H]+ 138.35307 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.67863 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsInorganic pyrophosphatase
- Kind
- Protein
- Organism
- Burkholderia pseudomallei (strain 1710b)
- Pharmacological action
- Unknown
- General Function
- Magnesium ion binding
- Specific Function
- Not Available
- Gene Name
- ppa
- Uniprot ID
- Q3JUV5
- Uniprot Name
- Inorganic pyrophosphatase
- Molecular Weight
- 19161.0 Da
References
- 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]
2. DetailsLeukotriene A-4 hydrolase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Epoxide hydrolase that catalyzes the final step in the biosynthesis of the proinflammatory mediator leukotriene B4. Has also aminopeptidase activity.
- Gene Name
- LTA4H
- Uniprot ID
- P09960
- Uniprot Name
- Leukotriene A-4 hydrolase
- Molecular Weight
- 69284.64 Da
References
- 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 15, 2010 21:17 / Updated at June 12, 2020 16:52