PF-00489791

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
PF-00489791
DrugBank Accession Number
DB11736
Background

PF-00489791 has been used in trials studying the treatment of Hypertension, Raynaud's Disease, Diabetic Nephropathies, Hypertension, Pulmonary, and Peripheral Vascular Disease.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 476.56
Monoisotopic: 476.195422588
Chemical Formula
C20H28N8O4S
Synonyms
Not Available
External IDs
  • PF-489,791
  • UK-489,791

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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 pyrazolopyrimidines. These are compounds containing a pyrazolopyrimidine skeleton, which consists of a pyrazole fused to a pyrimidine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyrimidine is 6-membered ring consisting of four carbon atoms and two adjacent nitrogen atoms at the 1- and 3- ring position.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrazolopyrimidines
Sub Class
Not Available
Direct Parent
Pyrazolopyrimidines
Alternative Parents
Pyrimidinecarboxamides / Pyrazole-5-carboxamides / Dialkylarylamines / Methylpyridines / Aminopyrimidines and derivatives / Aminopyridines and derivatives / Imidolactams / Organosulfonic acids and derivatives / Heteroaromatic compounds / Aminosulfonyl compounds
show 5 more
Substituents
Amine / Aminopyridine / Aminopyrimidine / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Azole / Carboxylic acid derivative / Dialkyl ether / Dialkylarylamine
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
2S27T3DSZ3
CAS number
853003-48-2
InChI Key
ZUHZNKJIJDAJFD-UHFFFAOYSA-N
InChI
InChI=1S/C20H28N8O4S/c1-6-27(4)20-23-15-16(19(29)26-33(5,30)31)25-28(10-11-32-7-2)17(15)18(24-20)22-14-12-13(3)8-9-21-14/h8-9,12H,6-7,10-11H2,1-5H3,(H,26,29)(H,21,22,23,24)
IUPAC Name
1-(2-ethoxyethyl)-5-[ethyl(methyl)amino]-N-methanesulfonyl-7-[(4-methylpyridin-2-yl)amino]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxamide
SMILES
CCOCCN1N=C(C(=O)NS(C)(=O)=O)C2=NC(=NC(NC3=CC(C)=CC=N3)=C12)N(C)CC

References

General References
Not Available
PubChem Compound
11465695
PubChem Substance
347828094
ChemSpider
9640533

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentDiabetic Nephropathy1
2CompletedTreatmentHypertension1
2CompletedTreatmentPeripheral Vascular Disease Patient / Raynaud's Phenomenon1
2CompletedTreatmentPostherpetic Neuralgia1
2TerminatedTreatmentPulmonary Hypertension (PH)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 Solubility0.132 mg/mLALOGPS
logP2.27ALOGPS
logP0.71Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.57Chemaxon
pKa (Strongest Basic)4.89Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area144.23 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity136.37 m3·mol-1Chemaxon
Polarizability51.09 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-004i-0000900000-bb8a82a928faf98a4d96
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-2003900000-3e6509f29d0f190836ee
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-0029100000-dfa840c4a0ac8204534e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q0-0009000000-f46b1e6c244b9c87d7cd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0563-1159100000-4f334ace4f58d959be18
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fr-0009000000-a0dda7586c95dcef2b5e
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]-207.00815
predicted
DeepCCS 1.0 (2019)
[M+H]+209.4037
predicted
DeepCCS 1.0 (2019)
[M+Na]+215.31624
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:43 / Updated at June 12, 2020 16:53