Identification
- Generic Name
- N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE
- DrugBank Accession Number
- DB07994
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE (DB07994)
- Weight
- Average: 421.4937
Monoisotopic: 421.190260383 - Chemical Formula
- C26H23N5O
- 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 indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indoles
- Direct Parent
- Indoles
- Alternative Parents
- Phenylmethylamines / Phenoxy compounds / Phenol ethers / Benzylamines / Secondary alkylarylamines / Aralkylamines / Aminopyridines and derivatives / Alkyl aryl ethers / Imidolactams / Pyrroles show 5 more
- Substituents
- Alkyl aryl ether / Amine / Aminopyridine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzylamine / Ether / Heteroaromatic compound show 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KMBPJSHPAXOXBT-UHFFFAOYSA-N
- InChI
- InChI=1S/C26H23N5O/c27-26-23(5-3-12-30-26)31-16-21-14-19(20-7-6-18-10-13-29-24(18)15-20)8-9-25(21)32-17-22-4-1-2-11-28-22/h1-15,29,31H,16-17H2,(H2,27,30)
- IUPAC Name
- N3-{[5-(1H-indol-6-yl)-2-[(pyridin-2-yl)methoxy]phenyl]methyl}pyridine-2,3-diamine
- SMILES
- NC1=NC=CC=C1NCC1=C(OCC2=NC=CC=C2)C=CC(=C1)C1=CC2=C(C=CN2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11633167
- PubChem Substance
- 99444465
- ChemSpider
- 9807912
- BindingDB
- 15787
- ChEMBL
- CHEMBL220428
- ZINC
- ZINC000011726159
- PDBe Ligand
- IP7
- PDB Entries
- 2ohu
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 0.000865 mg/mL ALOGPS logP 4.71 ALOGPS logP 3.89 Chemaxon logS -5.7 ALOGPS pKa (Strongest Acidic) 16.3 Chemaxon pKa (Strongest Basic) 7.1 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 88.85 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 128.34 m3·mol-1 Chemaxon Polarizability 47.19 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9913 Blood Brain Barrier + 0.9665 Caco-2 permeable - 0.6183 P-glycoprotein substrate Substrate 0.6139 P-glycoprotein inhibitor I Non-inhibitor 0.8963 P-glycoprotein inhibitor II Inhibitor 0.5675 Renal organic cation transporter Non-inhibitor 0.5109 CYP450 2C9 substrate Non-substrate 0.8637 CYP450 2D6 substrate Non-substrate 0.6976 CYP450 3A4 substrate Non-substrate 0.632 CYP450 1A2 substrate Inhibitor 0.8288 CYP450 2C9 inhibitor Non-inhibitor 0.8177 CYP450 2D6 inhibitor Inhibitor 0.6092 CYP450 2C19 inhibitor Inhibitor 0.6075 CYP450 3A4 inhibitor Inhibitor 0.7172 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8431 Ames test Non AMES toxic 0.5355 Carcinogenicity Non-carcinogens 0.8976 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5762 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6606 hERG inhibition (predictor II) Inhibitor 0.7269
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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 21:27 / Updated at June 12, 2020 16:52