6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE
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Identification
- Generic Name
- 6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE
- DrugBank Accession Number
- DB07245
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 304.3856
Monoisotopic: 304.157563272 - Chemical Formula
- C20H20N2O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-secretase 1 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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Biphenyls and derivatives
- Direct Parent
- Biphenyls and derivatives
- Alternative Parents
- Phenoxy compounds / Methoxybenzenes / Anisoles / Aminopyridines and derivatives / Alkyl aryl ethers / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds show 1 more
- Substituents
- Alkyl aryl ether / Amine / Aminopyridine / Anisole / Aromatic heteromonocyclic compound / Azacycle / Biphenyl / Ether / Heteroaromatic compound / Hydrocarbon derivative show 12 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AEVBKBAFFJKFJZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H20N2O/c1-23-19-9-3-7-17(14-19)16-6-2-5-15(13-16)11-12-18-8-4-10-20(21)22-18/h2-10,13-14H,11-12H2,1H3,(H2,21,22)
- IUPAC Name
- 6-(2-{3'-methoxy-[1,1'-biphenyl]-3-yl}ethyl)pyridin-2-amine
- SMILES
- COC1=CC=CC(=C1)C1=CC(CCC2=CC=CC(N)=N2)=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11659487
- PubChem Substance
- 99443716
- ChemSpider
- 9834222
- BindingDB
- 15780
- ChEMBL
- CHEMBL221170
- ZINC
- ZINC000011525587
- PDBe Ligand
- 7IP
- PDB Entries
- 2ohq
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 0.00205 mg/mL ALOGPS logP 4.57 ALOGPS logP 4.42 Chemaxon logS -5.2 ALOGPS pKa (Strongest Basic) 7.38 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 48.14 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 94.43 m3·mol-1 Chemaxon Polarizability 35.14 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 + 0.9835 Blood Brain Barrier + 0.9886 Caco-2 permeable + 0.5579 P-glycoprotein substrate Non-substrate 0.578 P-glycoprotein inhibitor I Non-inhibitor 0.9559 P-glycoprotein inhibitor II Non-inhibitor 0.7577 Renal organic cation transporter Non-inhibitor 0.5194 CYP450 2C9 substrate Non-substrate 0.7372 CYP450 2D6 substrate Non-substrate 0.7083 CYP450 3A4 substrate Non-substrate 0.5669 CYP450 1A2 substrate Inhibitor 0.7555 CYP450 2C9 inhibitor Non-inhibitor 0.5785 CYP450 2D6 inhibitor Inhibitor 0.5231 CYP450 2C19 inhibitor Inhibitor 0.8331 CYP450 3A4 inhibitor Inhibitor 0.7996 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9305 Ames test AMES toxic 0.6584 Carcinogenicity Non-carcinogens 0.9356 Biodegradation Not ready biodegradable 0.987 Rat acute toxicity 2.3632 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.76 hERG inhibition (predictor II) Non-inhibitor 0.6851
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-836bdba4f732fdea46d1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0fk9-0094000000-de81e89a5aab9837e3ac Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0159000000-325201e4aad355663b46 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0091000000-f6ab7b2831cdb2c0ad0c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-4931000000-4b79318e36d39565ffe0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052r-1390000000-aaf2098dda771fed5a19 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]- 174.35414 predictedDeepCCS 1.0 (2019) [M+H]+ 176.71214 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.5236 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-secretase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Peptidase activity
- Specific Function
- Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the genera...
- Gene Name
- BACE1
- Uniprot ID
- P56817
- Uniprot Name
- Beta-secretase 1
- Molecular Weight
- 55710.28 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 21:19 / Updated at June 12, 2020 16:52