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

Identification

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Name
6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE
Accession Number
DB07245
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 304.3856
Monoisotopic: 304.157563272
Chemical Formula
C20H20N2O
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-(3-methoxyphenyl)phenyl]ethyl}pyridin-2-amine
SMILES
COC1=CC=CC(=C1)C1=CC(CCC2=CC=CC(N)=N2)=CC=C1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11659487
PubChem Substance
99443716
ChemSpider
9834222
BindingDB
15780
ChEMBL
CHEMBL221170
HET
7IP
PDB Entries
2ohq

Clinical Trials

Clinical Trials
Not Available

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/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

Taxonomy

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
Biphenyl / Phenoxy compound / Anisole / Phenol ether / Methoxybenzene / Alkyl aryl ether / Aminopyridine / Pyridine / Imidolactam / Heteroaromatic compound
show 12 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:19 / Updated on June 04, 2019 06:36