3-(Benzyloxy)Pyridin-2-Amine
Identification
- Name
- 3-(Benzyloxy)Pyridin-2-Amine
- Accession Number
- DB02352
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-(Benzyloxy)Pyridin-2-Amine (DB02352)
- Weight
- Average: 200.2365
Monoisotopic: 200.094963016 - Chemical Formula
- C12H12N2O
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 14 Not Available Humans 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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
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
- External Links
- PubChem Compound
- 90334
- PubChem Substance
- 46508486
- ChemSpider
- 81554
- BindingDB
- 13337
- ChEMBL
- CHEMBL194009
- ZINC
- ZINC000018996118
- PDBe Ligand
- 3IP
- PDB Entries
- 1w7h / 3fty
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 6.29 mg/mL ALOGPS logP 2 ALOGPS logP 2.09 ChemAxon logS -1.5 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 59.99 m3·mol-1 ChemAxon Polarizability 21.54 Å3 ChemAxon Number of Rings 2 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 + 0.9706 Blood Brain Barrier + 0.9931 Caco-2 permeable + 0.6094 P-glycoprotein substrate Non-substrate 0.7 P-glycoprotein inhibitor I Non-inhibitor 0.9162 P-glycoprotein inhibitor II Non-inhibitor 0.7171 Renal organic cation transporter Non-inhibitor 0.6718 CYP450 2C9 substrate Non-substrate 0.7915 CYP450 2D6 substrate Non-substrate 0.7771 CYP450 3A4 substrate Non-substrate 0.6906 CYP450 1A2 substrate Inhibitor 0.8649 CYP450 2C9 inhibitor Non-inhibitor 0.5275 CYP450 2D6 inhibitor Inhibitor 0.6873 CYP450 2C19 inhibitor Inhibitor 0.8261 CYP450 3A4 inhibitor Inhibitor 0.539 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.915 Ames test AMES toxic 0.5431 Carcinogenicity Non-carcinogens 0.9331 Biodegradation Not ready biodegradable 0.9474 Rat acute toxicity 2.3860 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8726 hERG inhibition (predictor II) Non-inhibitor 0.7591
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- 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. [PubMed:17016423]
- 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. [PubMed:10592235]
- 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. [PubMed:10592235]
Drug created on June 13, 2005 07:24 / Updated on July 02, 2020 07:15