Atabecestat
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Atabecestat
- DrugBank Accession Number
- DB15307
- Background
Atabecestat is under investigation in clinical trial NCT02211079 (A Study to Assess Effect of JNJ-54861911 on Pharmacokinetics of Cocktail Representatives for Cytochrome P450 (CYP) 3A4, CYP2B6, CYP2C9, and CYP1A2 Substrates).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 367.4
Monoisotopic: 367.090309428 - Chemical Formula
- C18H14FN5OS
- Synonyms
- Atabecestat
- JNJ-54861911
Pharmacology
- Indication
Not Available
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- 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
- 2834W8D6GK
- CAS number
- 1200493-78-2
- InChI Key
- VLLFGVHGKLDDLW-SFHVURJKSA-N
- InChI
- InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
- IUPAC Name
- N-{3-[(4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
- SMILES
- C[C@]1(C=CSC(N)=N1)C1=CC(NC(=O)C2=NC=C(C=C2)C#N)=CC=C1F
References
- General References
- Not Available
- External Links
- ChemSpider
- 64835200
- BindingDB
- 210070
- ChEMBL
- CHEMBL3916243
- PDBe Ligand
- H3C
- PDB Entries
- 7dcz
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Alzheimer's Disease (AD) 1 2 Terminated Treatment Alzheimer's Disease (AD) 1 2, 3 Terminated Treatment Asymptomatic Amyloid-positive 1 1 Completed Treatment Alzheimer's Disease (AD) 2 1 Completed Treatment Healthy Volunteers (HV) 9
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 0.017 mg/mL ALOGPS logP 2.48 ALOGPS logP 2.7 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 13.92 Chemaxon pKa (Strongest Basic) 7.13 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 104.16 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 100.44 m3·mol-1 Chemaxon Polarizability 36.64 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
- 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 splash10-00lr-0904000000-fea9fba6d766a6d5dc86 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-10b93f688e4bf3ff0105 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fur-0309000000-61ac9f0ffc225951c6d9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ab9-9004000000-6449f9536bef943a7bae Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0i29-9114000000-3fcea1d13aed4c2d966f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-3219000000-87bc48df064f839ae7a6 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 May 20, 2019 15:11 / Updated at February 21, 2021 18:55