NAV

PF-04447943

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
3D
Similar Structures
Weight
Average: 395.4582
Monoisotopic: 395.206973079
Chemical Formula
C20H25N7O2
Synonyms
  • 4H-pyrazolo(3,4-d)pyrimidin-4-one, 1,5-dihydro-6-((3S,4S)-4-methyl-1-(2-pyrimidinylmethyl)-3-pyrrolidinyl)-1-(tetrahydro-2H-pyran-4-yl)-
  • 6-((3S,4S)-4-Methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one
External IDs
  • PF 04447943
  • PF-04447943
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
PubChem Compound
25115162
PubChem Substance
347828279
ChemSpider
28637764
BindingDB
50397838
ChEMBL
CHEMBL2179105
ZINC
ZINC000068199983
PDBe Ligand
7RG
PDB Entries
4e90

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAlzheimer's Disease (AD)1
1CompletedNot AvailableElderly / Healthy Volunteers (HV)1
1CompletedNot AvailableHealthy Volunteers (HV)2
1CompletedBasic ScienceHealthy Volunteers (HV)1
1CompletedTreatmentAlzheimer'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
PropertyValueSource
Water Solubility0.596 mg/mLALOGPS
logP0.36ALOGPS
logP-0.35Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)9.15Chemaxon
pKa (Strongest Basic)6.73Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area97.53 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity120.25 m3·mol-1Chemaxon
Polarizability41.41 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-82d29ed8889aa4298fed
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-16d2e3ed867bedb149b6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-e047c9ed0daeb07ff244
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-7ad55f8a3a981cb185bd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-2297000000-94e3ad9938277072c8af
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03y3-0294000000-188370dfbccea05c30e3
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-191.43436
predicted
DeepCCS 1.0 (2019)
[M+H]+193.82994
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.7587
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:04 / Updated at May 19, 2023 23:20