NAV

6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE

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
3D
Similar Structures
Weight
Average: 304.3856
Monoisotopic: 304.157563272
Chemical Formula
C20H20N2O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBeta-secretase 1Not 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 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
PubChem Compound
11659487
PubChem Substance
99443716
ChemSpider
9834222
BindingDB
15780
ChEMBL
CHEMBL221170
ZINC
ZINC000011525587
PDBe Ligand
7IP
PDB Entries
2ohq

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 Solubility0.00205 mg/mLALOGPS
logP4.57ALOGPS
logP4.42Chemaxon
logS-5.2ALOGPS
pKa (Strongest Basic)7.38Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area48.14 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity94.43 m3·mol-1Chemaxon
Polarizability35.14 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9835
Blood Brain Barrier+0.9886
Caco-2 permeable+0.5579
P-glycoprotein substrateNon-substrate0.578
P-glycoprotein inhibitor INon-inhibitor0.9559
P-glycoprotein inhibitor IINon-inhibitor0.7577
Renal organic cation transporterNon-inhibitor0.5194
CYP450 2C9 substrateNon-substrate0.7372
CYP450 2D6 substrateNon-substrate0.7083
CYP450 3A4 substrateNon-substrate0.5669
CYP450 1A2 substrateInhibitor0.7555
CYP450 2C9 inhibitorNon-inhibitor0.5785
CYP450 2D6 inhibitorInhibitor0.5231
CYP450 2C19 inhibitorInhibitor0.8331
CYP450 3A4 inhibitorInhibitor0.7996
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9305
Ames testAMES toxic0.6584
CarcinogenicityNon-carcinogens0.9356
BiodegradationNot ready biodegradable0.987
Rat acute toxicity2.3632 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.76
hERG inhibition (predictor II)Non-inhibitor0.6851
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-836bdba4f732fdea46d1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-0094000000-de81e89a5aab9837e3ac
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0159000000-325201e4aad355663b46
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0091000000-f6ab7b2831cdb2c0ad0c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-4931000000-4b79318e36d39565ffe0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052r-1390000000-aaf2098dda771fed5a19
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-174.35414
predicted
DeepCCS 1.0 (2019)
[M+H]+176.71214
predicted
DeepCCS 1.0 (2019)
[M+Na]+183.5236
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Beta-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
  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 at September 15, 2010 21:19 / Updated at June 12, 2020 16:52