NAV

N~3~-BENZYLPYRIDINE-2,3-DIAMINE

Identification

Generic Name
N~3~-BENZYLPYRIDINE-2,3-DIAMINE
DrugBank Accession Number
DB07281
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 199.2517
Monoisotopic: 199.110947431
Chemical Formula
C12H13N3
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenylmethylamines
Direct Parent
Phenylmethylamines
Alternative Parents
Benzylamines / Secondary alkylarylamines / Aralkylamines / Aminopyridines and derivatives / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Amine / Aminopyridine / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Benzylamine / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Organic nitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MUKAGFLFIMVSQN-UHFFFAOYSA-N
InChI
InChI=1S/C12H13N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H2,13,14)
IUPAC Name
N3-benzylpyridine-2,3-diamine
SMILES
NC1=NC=CC=C1NCC1=CC=CC=C1

References

General References
Not Available
PubChem Compound
10397869
PubChem Substance
99443752
ChemSpider
8573307
BindingDB
15781
ChEMBL
CHEMBL435747
ZINC
ZINC000010339550
PDBe Ligand
8AP
PDB Entries
2ohm

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 Solubility0.656 mg/mLALOGPS
logP1.62ALOGPS
logP1.72Chemaxon
logS-2.5ALOGPS
pKa (Strongest Basic)7.12Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area50.94 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity63.72 m3·mol-1Chemaxon
Polarizability22.1 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8027
Blood Brain Barrier+0.9555
Caco-2 permeable+0.5998
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.9688
P-glycoprotein inhibitor IINon-inhibitor0.9734
Renal organic cation transporterNon-inhibitor0.689
CYP450 2C9 substrateNon-substrate0.8644
CYP450 2D6 substrateNon-substrate0.7934
CYP450 3A4 substrateNon-substrate0.7905
CYP450 1A2 substrateInhibitor0.5428
CYP450 2C9 inhibitorNon-inhibitor0.8548
CYP450 2D6 inhibitorNon-inhibitor0.685
CYP450 2C19 inhibitorNon-inhibitor0.6153
CYP450 3A4 inhibitorNon-inhibitor0.8004
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5321
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.8553
BiodegradationNot ready biodegradable0.9857
Rat acute toxicity2.7179 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9345
hERG inhibition (predictor II)Non-inhibitor0.6121
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0007-6900000000-f9148dc4eea777aab857
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udl-5090000000-a96a6b8eca0541f8b0a8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1900000000-a9c62aee8a2cf5a56fb4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udl-5390000000-1c3bc90953fa69eb2b91
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9400000000-3816cdd6d0c27270a615
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05mo-9100000000-6a7856faae9a43b10ed5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9600000000-2567f01065e8d88ae938
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]-153.3007436
predicted
DarkChem Lite v0.1.0
[M-H]-139.45049
predicted
DeepCCS 1.0 (2019)
[M+H]+153.9755436
predicted
DarkChem Lite v0.1.0
[M+H]+142.06169
predicted
DeepCCS 1.0 (2019)
[M+Na]+153.5065436
predicted
DarkChem Lite v0.1.0
[M+Na]+150.5375
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
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