3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE

Identification

Generic Name
3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE
DrugBank Accession Number
DB08093
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 250.2952
Monoisotopic: 250.11061308
Chemical Formula
C16H14N2O
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
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
Adverseeffects
Improve decision support & research outcomes
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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 naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Not Available
Direct Parent
Naphthalenes
Alternative Parents
Aminopyridines and derivatives / Alkyl aryl ethers / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Alkyl aryl ether / Amine / Aminopyridine / Aromatic heteropolycyclic compound / Azacycle / Ether / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Naphthalene
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
SZANYTFSQVBOBA-UHFFFAOYSA-N
InChI
InChI=1S/C16H14N2O/c17-16-15(9-4-10-18-16)19-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-10H,11H2,(H2,17,18)
IUPAC Name
3-(naphthalen-1-ylmethoxy)pyridin-2-amine
SMILES
NC1=C(OCC2=CC=CC3=CC=CC=C23)C=CC=N1

References

General References
Not Available
PubChem Compound
5326871
PubChem Substance
99444564
ChemSpider
4484164
BindingDB
13340
ChEMBL
CHEMBL195393
PDBe Ligand
LI4
PDB Entries
1wbw

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 Solubility0.0337 mg/mLALOGPS
logP3.24ALOGPS
logP3.08ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)6.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area48.14 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity76.44 m3·mol-1ChemAxon
Polarizability27.3 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9874
Blood Brain Barrier+0.9938
Caco-2 permeable+0.5643
P-glycoprotein substrateNon-substrate0.638
P-glycoprotein inhibitor INon-inhibitor0.8657
P-glycoprotein inhibitor IIInhibitor0.5218
Renal organic cation transporterNon-inhibitor0.6922
CYP450 2C9 substrateNon-substrate0.8043
CYP450 2D6 substrateNon-substrate0.752
CYP450 3A4 substrateNon-substrate0.6452
CYP450 1A2 substrateInhibitor0.9424
CYP450 2C9 inhibitorInhibitor0.5925
CYP450 2D6 inhibitorInhibitor0.8027
CYP450 2C19 inhibitorInhibitor0.8485
CYP450 3A4 inhibitorInhibitor0.62
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9228
Ames testAMES toxic0.6152
CarcinogenicityNon-carcinogens0.9456
BiodegradationNot ready biodegradable0.9642
Rat acute toxicity2.5880 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8539
hERG inhibition (predictor II)Non-inhibitor0.666
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

Drugtargets2
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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. 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 on September 15, 2010 21:28 / Updated on June 12, 2020 16:52