NAV

3-(Benzyloxy)Pyridin-2-Amine

Identification

Generic Name
3-(Benzyloxy)Pyridin-2-Amine
DrugBank Accession Number
DB02352
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 200.2365
Monoisotopic: 200.094963016
Chemical Formula
C12H12N2O
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULeukotriene A-4 hydrolaseNot AvailableHumans
UMitogen-activated protein kinase 14Not 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 aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Aminopyridines and derivatives
Direct Parent
Aminopyridines and derivatives
Alternative Parents
Alkyl aryl ethers / Imidolactams / Benzene and substituted derivatives / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Alkyl aryl ether / Amine / Aminopyridine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Ether / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
IYW7T7718Z
CAS number
Not Available
InChI Key
NMCBWICNRJLKKM-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)
IUPAC Name
3-(benzyloxy)pyridin-2-amine
SMILES
NC1=NC=CC=C1OCC1=CC=CC=C1

References

General References
Not Available
PubChem Compound
90334
PubChem Substance
46508486
ChemSpider
81554
BindingDB
13337
ChEMBL
CHEMBL194009
ZINC
ZINC000018996118
PDBe Ligand
3IP
PDB Entries
1w7h / 3fty

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 Solubility6.29 mg/mLALOGPS
logP2ALOGPS
logP2.09Chemaxon
logS-1.5ALOGPS
pKa (Strongest Basic)6.53Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area48.14 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity59.99 m3·mol-1Chemaxon
Polarizability21.54 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9706
Blood Brain Barrier+0.9931
Caco-2 permeable+0.6094
P-glycoprotein substrateNon-substrate0.7
P-glycoprotein inhibitor INon-inhibitor0.9162
P-glycoprotein inhibitor IINon-inhibitor0.7171
Renal organic cation transporterNon-inhibitor0.6718
CYP450 2C9 substrateNon-substrate0.7915
CYP450 2D6 substrateNon-substrate0.7771
CYP450 3A4 substrateNon-substrate0.6906
CYP450 1A2 substrateInhibitor0.8649
CYP450 2C9 inhibitorNon-inhibitor0.5275
CYP450 2D6 inhibitorInhibitor0.6873
CYP450 2C19 inhibitorInhibitor0.8261
CYP450 3A4 inhibitorInhibitor0.539
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.915
Ames testAMES toxic0.5431
CarcinogenicityNon-carcinogens0.9331
BiodegradationNot ready biodegradable0.9474
Rat acute toxicity2.3860 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8726
hERG inhibition (predictor II)Non-inhibitor0.7591
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Details1. 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]
Details2. Mitogen-activated protein kinase 14
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellu...
Gene Name
MAPK14
Uniprot ID
Q16539
Uniprot Name
Mitogen-activated protein kinase 14
Molecular Weight
41292.885 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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 13:15