NAV

N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE

Identification

Generic Name
N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE
DrugBank Accession Number
DB07284
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 276.3357
Monoisotopic: 276.137496532
Chemical Formula
C17H16N4
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 phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Phenylpyridines
Direct Parent
Phenylpyridines
Alternative Parents
Phenylmethylamines / Benzylamines / Secondary alkylarylamines / Aralkylamines / Aminopyridines and derivatives / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds
show 1 more
Substituents
3-phenylpyridine / Amine / Aminopyridine / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Benzylamine / Heteroaromatic compound / Hydrocarbon derivative
show 9 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
NQSBHBFOOVYRNM-UHFFFAOYSA-N
InChI
InChI=1S/C17H16N4/c18-17-16(7-3-9-20-17)21-11-13-4-1-5-14(10-13)15-6-2-8-19-12-15/h1-10,12,21H,11H2,(H2,18,20)
IUPAC Name
N3-{[3-(pyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine
SMILES
NC1=NC=CC=C1NCC1=CC=CC(=C1)C1=CN=CC=C1

References

General References
Not Available
PubChem Compound
11701820
PubChem Substance
99443755
ChemSpider
9876545
BindingDB
15782
ChEMBL
CHEMBL220346
ZINC
ZINC000010339547
PDBe Ligand
8IP
PDB Entries
2ohr

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 Solubility0.028 mg/mLALOGPS
logP2.88ALOGPS
logP2.15Chemaxon
logS-4ALOGPS
pKa (Strongest Basic)7.12Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area63.83 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity86.7 m3·mol-1Chemaxon
Polarizability30.7 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9265
Blood Brain Barrier+0.9637
Caco-2 permeable+0.5847
P-glycoprotein substrateNon-substrate0.5234
P-glycoprotein inhibitor INon-inhibitor0.9506
P-glycoprotein inhibitor IINon-inhibitor0.9612
Renal organic cation transporterNon-inhibitor0.7439
CYP450 2C9 substrateNon-substrate0.8748
CYP450 2D6 substrateNon-substrate0.8137
CYP450 3A4 substrateNon-substrate0.7803
CYP450 1A2 substrateInhibitor0.679
CYP450 2C9 inhibitorNon-inhibitor0.9197
CYP450 2D6 inhibitorNon-inhibitor0.6785
CYP450 2C19 inhibitorNon-inhibitor0.5957
CYP450 3A4 inhibitorNon-inhibitor0.5723
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5715
Ames testAMES toxic0.5137
CarcinogenicityNon-carcinogens0.8508
BiodegradationNot ready biodegradable0.9963
Rat acute toxicity2.6688 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9625
hERG inhibition (predictor II)Non-inhibitor0.5514
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/MSsplash10-004i-0190000000-73bbefc8f630db214ab5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-0090000000-a4f3a5045618b8ad509f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-016r-0490000000-4edb0389da57520ccf6f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0092-0290000000-041838afb50a4887fc98
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-0910000000-99a0d87b95250950a081
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0lgl-3960000000-498ea7fa476bbcaa1275
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]-163.7312
predicted
DeepCCS 1.0 (2019)
[M+H]+166.08922
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.18236
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 21:20 / Updated at June 12, 2020 16:52