N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE
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Identification
- Generic Name
- N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE
- DrugBank Accession Number
- DB07993
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 314.3837
Monoisotopic: 314.153146596 - Chemical Formula
- C20H18N4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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. View sample adverse effects data in our new Data Library!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 / Benzylamines / Secondary alkylarylamines / Aralkylamines / Aminopyridines and derivatives / Imidolactams / Pyrroles / Heteroaromatic compounds / Azacyclic compounds / Primary amines show 2 more
- Substituents
- Amine / Aminopyridine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzylamine / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam show 11 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
- LPQUIIHPUGDHJK-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H18N4/c21-20-18(5-2-9-23-20)24-13-14-3-1-4-16(11-14)17-7-6-15-8-10-22-19(15)12-17/h1-12,22,24H,13H2,(H2,21,23)
- IUPAC Name
- N3-{[3-(1H-indol-6-yl)phenyl]methyl}pyridine-2,3-diamine
- SMILES
- NC1=NC=CC=C1NCC1=CC=CC(=C1)C1=CC2=C(C=CN2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11507920
- PubChem Substance
- 99444464
- ChemSpider
- 9682717
- BindingDB
- 15785
- ChEMBL
- CHEMBL220896
- ZINC
- ZINC000011525589
- PDBe Ligand
- IP6
- PDB Entries
- 2oht
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 0.00197 mg/mL ALOGPS logP 3.93 ALOGPS logP 3.46 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 16.29 Chemaxon pKa (Strongest Basic) 7.12 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 66.73 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 99.94 m3·mol-1 Chemaxon Polarizability 35.81 Å3 Chemaxon Number of Rings 4 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 + 0.9858 Blood Brain Barrier + 0.9746 Caco-2 permeable - 0.5878 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.901 P-glycoprotein inhibitor II Non-inhibitor 0.7484 Renal organic cation transporter Non-inhibitor 0.6835 CYP450 2C9 substrate Non-substrate 0.8777 CYP450 2D6 substrate Non-substrate 0.8234 CYP450 3A4 substrate Non-substrate 0.7103 CYP450 1A2 substrate Inhibitor 0.8704 CYP450 2C9 inhibitor Non-inhibitor 0.8152 CYP450 2D6 inhibitor Non-inhibitor 0.6346 CYP450 2C19 inhibitor Inhibitor 0.5538 CYP450 3A4 inhibitor Inhibitor 0.5201 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7726 Ames test Non AMES toxic 0.5753 Carcinogenicity Non-carcinogens 0.8818 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5213 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9464 hERG inhibition (predictor II) Inhibitor 0.5629
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0019000000-c174e1d310a550cfcf9c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0059000000-8c8ec77f6af79f370c6c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-066r-0059000000-56fdd0e8d3a546c4c38b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-08fr-0093000000-1767689c4a8c191c4294 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0290000000-ad58e48fed04e5f3850b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05tg-1190000000-38af70787926601679c9 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.2204 predictedDeepCCS 1.0 (2019) [M+H]+ 177.5784 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.52245 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-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
- 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