3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE
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Identification
- Generic Name
- 3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE
- DrugBank Accession Number
- DB08093
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 250.2952
Monoisotopic: 250.11061308 - Chemical Formula
- C16H14N2O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 14 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 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-yl)methoxy]pyridin-2-amine
- SMILES
- NC1=C(OCC2=CC=CC3=CC=CC=C23)C=CC=N1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1wbw
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 0.0337 mg/mL ALOGPS logP 3.24 ALOGPS logP 3.08 Chemaxon logS -3.9 ALOGPS pKa (Strongest Basic) 6.53 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 48.14 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 76.44 m3·mol-1 Chemaxon Polarizability 27.3 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9874 Blood Brain Barrier + 0.9938 Caco-2 permeable + 0.5643 P-glycoprotein substrate Non-substrate 0.638 P-glycoprotein inhibitor I Non-inhibitor 0.8657 P-glycoprotein inhibitor II Inhibitor 0.5218 Renal organic cation transporter Non-inhibitor 0.6922 CYP450 2C9 substrate Non-substrate 0.8043 CYP450 2D6 substrate Non-substrate 0.752 CYP450 3A4 substrate Non-substrate 0.6452 CYP450 1A2 substrate Inhibitor 0.9424 CYP450 2C9 inhibitor Inhibitor 0.5925 CYP450 2D6 inhibitor Inhibitor 0.8027 CYP450 2C19 inhibitor Inhibitor 0.8485 CYP450 3A4 inhibitor Inhibitor 0.62 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9228 Ames test AMES toxic 0.6152 Carcinogenicity Non-carcinogens 0.9456 Biodegradation Not ready biodegradable 0.9642 Rat acute toxicity 2.5880 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8539 hERG inhibition (predictor II) Non-inhibitor 0.666
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-1940000000-fb859f96f085c63cf52e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udl-0490000000-d27b071fbd91794f8724 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1490000000-495fe13ccc9051328aa4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udl-0690000000-3d9723af7cc5b42a2f0f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0007-0910000000-be4863f882541c649a01 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-002f-1920000000-13d1e5e8ea8aa84ef0fb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-2900000000-12f00fa03fd5ec41cb12 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]- 154.43665 predictedDeepCCS 1.0 (2019) [M+H]+ 156.79466 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.88786 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMitogen-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
- 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 21:28 / Updated at June 12, 2020 16:52