This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- PF-04447943
- DrugBank Accession Number
- DB11953
- Background
PF-04447943 has been investigated for the treatment of Alzheimer's Disease.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for PF-04447943 (DB11953)
- Weight
- Average: 395.4582
Monoisotopic: 395.206973079 - Chemical Formula
- C20H25N7O2
- Synonyms
- Not Available
- External IDs
- PF 04447943
- PF-04447943
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 pyrazolo[3,4-d]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to but and not sharing a nitrogen atom with a pyrimidine ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrazolopyrimidines
- Sub Class
- Pyrazolo[3,4-d]pyrimidines
- Direct Parent
- Pyrazolo[3,4-d]pyrimidines
- Alternative Parents
- Pyrimidones / Aralkylamines / Oxanes / N-alkylpyrrolidines / Vinylogous amides / Pyrazoles / Heteroaromatic compounds / Trialkylamines / Lactams / Oxacyclic compounds show 4 more
- Substituents
- Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azole / Dialkyl ether / Ether / Heteroaromatic compound / Hydrocarbon derivative / Lactam show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 7N969W8Y4O
- CAS number
- 1082744-20-4
- InChI Key
- IWXUVYOOUMLUTQ-CZUORRHYSA-N
- InChI
- InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1
- IUPAC Name
- 6-[(3S,4S)-4-methyl-1-[(pyrimidin-2-yl)methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
- SMILES
- C[C@@H]1CN(CC2=NC=CC=N2)C[C@H]1C1=NC2=C(C=NN2C2CCOCC2)C(=O)N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25115162
- PubChem Substance
- 347828279
- ChemSpider
- 28637764
- BindingDB
- 50397838
- ChEMBL
- CHEMBL2179105
- ZINC
- ZINC000068199983
- PDBe Ligand
- 7RG
- PDB Entries
- 4e90
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Alzheimer's Disease (AD) 1 1 Completed Not Available Elderly / Healthy Subjects (HS) 1 1 Completed Not Available Healthy Subjects (HS) 2 1 Completed Basic Science Healthy Subjects (HS) 1 1 Completed Treatment Alzheimer's Disease (AD) 1 1 Completed Treatment Healthy Subjects (HS) 1 1 Terminated Not Available Elderly / Healthy Subjects (HS) 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 0.596 mg/mL ALOGPS logP 0.36 ALOGPS logP -0.35 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 9.15 Chemaxon pKa (Strongest Basic) 6.73 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 97.53 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 120.25 m3·mol-1 Chemaxon Polarizability 41.41 Å3 Chemaxon Number of Rings 5 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 21:04 / Updated at June 12, 2020 16:53