NAV

N-(pyridin-3-ylmethyl)aniline

Identification

Generic Name
N-(pyridin-3-ylmethyl)aniline
DrugBank Accession Number
DB06851
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 184.2371
Monoisotopic: 184.100048394
Chemical Formula
C12H12N2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UInorganic pyrophosphataseNot AvailableBurkholderia pseudomallei (strain 1710b)
ULeukotriene A-4 hydrolaseNot AvailableHumans
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
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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
PubChem Compound
1082702
PubChem Substance
99443322
ChemSpider
923306
BindingDB
50294172
ChEMBL
CHEMBL264669
ZINC
ZINC000000798246
PDBe Ligand
11X
PDB Entries
3ej0 / 3ftv / 3ftw

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility2.1 mg/mLALOGPS
logP2.47ALOGPS
logP1.95Chemaxon
logS-1.9ALOGPS
pKa (Strongest Basic)4.86Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area24.92 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity58.71 m3·mol-1Chemaxon
Polarizability20.73 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9702
Blood Brain Barrier+0.9758
Caco-2 permeable+0.7345
P-glycoprotein substrateNon-substrate0.7742
P-glycoprotein inhibitor INon-inhibitor0.9382
P-glycoprotein inhibitor IINon-inhibitor0.7883
Renal organic cation transporterNon-inhibitor0.5876
CYP450 2C9 substrateNon-substrate0.8228
CYP450 2D6 substrateNon-substrate0.7325
CYP450 3A4 substrateNon-substrate0.7569
CYP450 1A2 substrateInhibitor0.907
CYP450 2C9 inhibitorNon-inhibitor0.6857
CYP450 2D6 inhibitorInhibitor0.8109
CYP450 2C19 inhibitorInhibitor0.8925
CYP450 3A4 inhibitorInhibitor0.5846
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8722
Ames testAMES toxic0.5904
CarcinogenicityNon-carcinogens0.8016
BiodegradationNot ready biodegradable0.9811
Rat acute toxicity2.4857 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9322
hERG inhibition (predictor II)Non-inhibitor0.7136
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-05nf-4900000000-c0ae851f143928214c73
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-3eef0c3a03b27e17aac8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-4184ff2073c571761c0c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-d1004eb16122c9b1e770
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-5900000000-6e2d2b08bac09855ab38
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-b9270c1d7251e80f9a18
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lu-6900000000-7c07fad8f13c6c5399bf
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-135.9575
predicted
DeepCCS 1.0 (2019)
[M+H]+138.35307
predicted
DeepCCS 1.0 (2019)
[M+Na]+145.67863
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Inorganic 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
  1. 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]
Details2. Leukotriene 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
  1. 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