E-52862
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- E-52862
- DrugBank Accession Number
- DB16881
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 337.423
Monoisotopic: 337.179026993 - Chemical Formula
- C20H23N3O2
- Synonyms
- Not Available
- External IDs
- API-001
- S1RA
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
- Not Available
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- ZW18DSD1H4
- CAS number
- 878141-96-9
- InChI Key
- DGPGXHRHNRYVDH-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3
- IUPAC Name
- 4-(2-{[5-methyl-1-(naphthalen-2-yl)-1H-pyrazol-3-yl]oxy}ethyl)morpholine
- SMILES
- CC1=CC(OCCN2CCOCC2)=NN1C1=CC2=C(C=CC=C2)C=C1
References
- General References
- Not Available
- External Links
- ChemSpider
- 28641653
- BindingDB
- 50396352
- ChEMBL
- CHEMBL2170062
- ZINC
- ZINC000095000617
- PDBe Ligand
- 88E
- Wikipedia
- E-52862
- PDB Entries
- 7w2d / 7w2h
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0534 mg/mL ALOGPS logP 3.38 ALOGPS logP 3.49 Chemaxon logS -3.8 ALOGPS pKa (Strongest Basic) 6.24 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 39.52 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 99.89 m3·mol-1 Chemaxon Polarizability 38.58 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0049000000-ad028ba45473abd65d95 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0109000000-cb5148ce904f6e79c737 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udr-0094000000-45f215e293a1ea27109b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00dr-0196000000-c8edfaf9916e56e149d8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fc9-0691000000-0969f47d011ddec87798 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0490000000-e9f8ce5360be00a00d61 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at July 28, 2022 18:48 / Updated at December 01, 2022 11:32