Identification
- Generic Name
- N~3~-BENZYLPYRIDINE-2,3-DIAMINE
- DrugBank Accession Number
- DB07281
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N~3~-BENZYLPYRIDINE-2,3-DIAMINE (DB07281)
- Weight
- Average: 199.2517
Monoisotopic: 199.110947431 - Chemical Formula
- C12H13N3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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 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
- External Links
- PubChem Compound
- 10397869
- PubChem Substance
- 99443752
- ChemSpider
- 8573307
- BindingDB
- 15781
- ChEMBL
- CHEMBL435747
- ZINC
- ZINC000010339550
- PDBe Ligand
- 8AP
- PDB Entries
- 2ohm
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 0.656 mg/mL ALOGPS logP 1.62 ALOGPS logP 1.72 Chemaxon logS -2.5 ALOGPS pKa (Strongest Basic) 7.12 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 50.94 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 63.72 m3·mol-1 Chemaxon Polarizability 22.1 Å3 Chemaxon Number of Rings 2 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 + 0.8027 Blood Brain Barrier + 0.9555 Caco-2 permeable + 0.5998 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.9688 P-glycoprotein inhibitor II Non-inhibitor 0.9734 Renal organic cation transporter Non-inhibitor 0.689 CYP450 2C9 substrate Non-substrate 0.8644 CYP450 2D6 substrate Non-substrate 0.7934 CYP450 3A4 substrate Non-substrate 0.7905 CYP450 1A2 substrate Inhibitor 0.5428 CYP450 2C9 inhibitor Non-inhibitor 0.8548 CYP450 2D6 inhibitor Non-inhibitor 0.685 CYP450 2C19 inhibitor Non-inhibitor 0.6153 CYP450 3A4 inhibitor Non-inhibitor 0.8004 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5321 Ames test Non AMES toxic 0.5 Carcinogenicity Non-carcinogens 0.8553 Biodegradation Not ready biodegradable 0.9857 Rat acute toxicity 2.7179 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9345 hERG inhibition (predictor II) Non-inhibitor 0.6121
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- 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 21:20 / Updated at June 12, 2020 16:52