2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one
Star0
Identification
- Generic Name
- 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one
- DrugBank Accession Number
- DB07535
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 254.2872
Monoisotopic: 254.11676109 - Chemical Formula
- C14H14N4O
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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
- Pyrimidones / Aminopyrimidines and derivatives / Hydropyrimidines / Benzenoids / Vinylogous amides / Pyrroles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds show 3 more
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Indole / Organic nitrogen compound show 10 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- O6FBI5EK8D
- CAS number
- Not Available
- InChI Key
- VRAZIAJSKFRSIP-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H14N4O/c15-14-17-11(8-13(19)18-14)4-2-9-1-3-10-5-6-16-12(10)7-9/h1,3,5-8,16H,2,4H2,(H3,15,17,18,19)
- IUPAC Name
- 2-amino-6-[2-(1H-indol-6-yl)ethyl]-3,4-dihydropyrimidin-4-one
- SMILES
- NC1=NC(CCC2=CC3=C(C=CN3)C=C2)=CC(=O)N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11651760
- PubChem Substance
- 99444006
- ChemSpider
- 9826498
- BindingDB
- 50226445
- ChEMBL
- CHEMBL236777
- ZINC
- ZINC000028826876
- PDBe Ligand
- C8C
- PDB Entries
- 2va5
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 0.129 mg/mL ALOGPS logP 1.45 ALOGPS logP 1.62 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 8.15 Chemaxon pKa (Strongest Basic) 2.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 83.27 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 74.27 m3·mol-1 Chemaxon Polarizability 27.37 Å3 Chemaxon Number of Rings 3 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 + 0.9767 Blood Brain Barrier + 0.9837 Caco-2 permeable - 0.617 P-glycoprotein substrate Non-substrate 0.6456 P-glycoprotein inhibitor I Non-inhibitor 0.8441 P-glycoprotein inhibitor II Non-inhibitor 0.6673 Renal organic cation transporter Inhibitor 0.5 CYP450 2C9 substrate Non-substrate 0.7729 CYP450 2D6 substrate Non-substrate 0.7586 CYP450 3A4 substrate Non-substrate 0.5799 CYP450 1A2 substrate Non-inhibitor 0.5229 CYP450 2C9 inhibitor Non-inhibitor 0.7883 CYP450 2D6 inhibitor Non-inhibitor 0.7328 CYP450 2C19 inhibitor Non-inhibitor 0.6666 CYP450 3A4 inhibitor Non-inhibitor 0.6071 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5909 Ames test Non AMES toxic 0.6053 Carcinogenicity Non-carcinogens 0.9664 Biodegradation Not ready biodegradable 0.9875 Rat acute toxicity 2.3788 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8788 hERG inhibition (predictor II) Non-inhibitor 0.8117
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fir-1940000000-89bbc199409130b4cf22 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0090000000-bfe83f61e502d35199eb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-8903b7549b83f8976020 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0090000000-fa1f2358cfc0c3a104db Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udr-1290000000-c5fb5f402e5a01b1d120 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-1940000000-fb0d2955523d46be11b1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-7900000000-5d5328e728ffcfd6f6a9 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]- 159.0367 predictedDeepCCS 1.0 (2019) [M+H]+ 161.3947 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.48785 predictedDeepCCS 1.0 (2019)
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.
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 21:23 / Updated at June 12, 2020 16:52