This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Semagacestat
- DrugBank Accession Number
- DB12463
- Background
Semagacestat has been used in trials studying the treatment of Alzheimer Disease.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Semagacestat (DB12463)
- Weight
- Average: 361.442
Monoisotopic: 361.200156361 - Chemical Formula
- C19H27N3O4
- Synonyms
- Semagacestat
- External IDs
- LY-450139
- LY450139
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Alanine and derivatives / Benzazepines / Azepines / Benzenoids / N-acyl amines / Tertiary carboxylic acid amides / Secondary carboxylic acid amides / Secondary alcohols show 7 more
- Substituents
- Alanine or derivatives / Alcohol / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Aromatic heteropolycyclic compound / Azacycle / Azepine / Benzazepine / Benzenoid show 19 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 3YN0602W4W
- CAS number
- 425386-60-3
- InChI Key
- PKXWXXPNHIWQHW-RCBQFDQVSA-N
- InChI
- InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1
- IUPAC Name
- (2S)-2-hydroxy-3-methyl-N-[(1S)-1-{[(1S)-3-methyl-2-oxo-2,3,4,5-tetrahydro-1H-3-benzazepin-1-yl]carbamoyl}ethyl]butanamide
- SMILES
- CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@H]1C2=CC=CC=C2CCN(C)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9843750
- PubChem Substance
- 347828702
- ChemSpider
- 8019465
- BindingDB
- 28944
- ChEBI
- 131158
- ChEMBL
- CHEMBL520733
- ZINC
- ZINC000003989041
- PDBe Ligand
- ESF
- Wikipedia
- Semagacestat
- PDB Entries
- 6lr4
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Completed Treatment Alzheimer's Disease (AD) 3 2 Completed Diagnostic Alzheimer's Disease (AD) 1 1 Completed Not Available Alzheimer's Disease (AD) 1
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 1.16 mg/mL ALOGPS logP 0.44 ALOGPS logP 0.39 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 11.91 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 98.74 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 97.22 m3·mol-1 Chemaxon Polarizability 38.39 Å3 Chemaxon Number of Rings 2 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 Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 20, 2016 22:29 / Updated at February 21, 2021 18:53