Avagacestat
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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
- Avagacestat
- DrugBank Accession Number
- DB11893
- Background
Avagacestat has been investigated for the basic science and treatment of Alzheimer Disease.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 520.88
Monoisotopic: 520.0595166 - Chemical Formula
- C20H17ClF4N4O4S
- Synonyms
- Avagacestat
- External IDs
- BMS 708163
- BMS-708163
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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Oxadiazoles
- Direct Parent
- Phenyloxadiazoles
- Alternative Parents
- Alpha amino acids and derivatives / Benzenesulfonamides / Benzenesulfonyl compounds / Fluorobenzenes / Chlorobenzenes / Organosulfonamides / Aryl chlorides / Aryl fluorides / Fatty amides / Aminosulfonyl compounds show 11 more
- Substituents
- Alkyl fluoride / Alkyl halide / Alpha-amino acid or derivatives / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle / Benzenesulfonamide show 29 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- TQ44WWY45Q
- CAS number
- 1146699-66-2
- InChI Key
- XEAOPVUAMONVLA-QGZVFWFLSA-N
- InChI
- InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1
- IUPAC Name
- (2R)-5,5,5-trifluoro-2-(N-{[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl}4-chlorobenzenesulfonamido)pentanamide
- SMILES
- NC(=O)[C@@H](CCC(F)(F)F)N(CC1=CC=C(C=C1F)C1=NOC=N1)S(=O)(=O)C1=CC=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46883536
- PubChem Substance
- 347828228
- ChemSpider
- 24670668
- ChEMBL
- CHEMBL1090771
- ZINC
- ZINC000043202993
- PDBe Ligand
- EN9
- PDB Entries
- 6lqg
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 1 Completed Not Available Alzheimer's Disease (AD) 4 1 Completed Not Available Alzheimer's Disease (AD) / Healthy Volunteers (HV) 1 1 Completed Basic Science Alzheimer's Disease (AD) 4
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 0.0269 mg/mL ALOGPS logP 3.17 ALOGPS logP 3.96 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 14.02 Chemaxon pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 119.39 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 125.98 m3·mol-1 Chemaxon Polarizability 44.96 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 207.2965 predictedDeepCCS 1.0 (2019) [M+H]+ 209.69206 predictedDeepCCS 1.0 (2019) [M+Na]+ 215.6046 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 20:58 / Updated at February 21, 2021 18:53