NAV

PF-06282999

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

Identification

Generic Name
PF-06282999
DrugBank Accession Number
DB11683
Background

Pf 06282999 is under investigation in clinical trial NCT01626976 (A Study To Assess The Safety, Tolerability And Pharmacokinetics Of PF-06282999 Administered Orally In Healthy Adult Subjects).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 325.77
Monoisotopic: 325.0287901
Chemical Formula
C13H12ClN3O3S
Synonyms
Not Available
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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 phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Phenylpyrimidines
Alternative Parents
Phenoxy compounds / Anisoles / Methoxybenzenes / 2-Thiopyrimidines / Pyrimidones / Pyrimidinethiones / Alkyl aryl ethers / Chlorobenzenes / Aryl chlorides / Hydropyrimidines
show 11 more
Substituents
2-thiopyrimidine / 4-phenylpyrimidine / Alkyl aryl ether / Anisole / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carbonyl group
show 27 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
YO3O4Q2NC8
CAS number
1435467-37-0
InChI Key
ICYNYWFGIDGBRD-UHFFFAOYSA-N
InChI
InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)
IUPAC Name
2-[6-(5-chloro-2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-1-yl]acetamide
SMILES
COC1=CC=C(Cl)C=C1C1=CC(=O)NC(=S)N1CC(N)=O

References

General References
Not Available
PubChem Compound
71571306
PubChem Substance
347828050
ChemSpider
52085464
BindingDB
50133595
ChEMBL
CHEMBL3633460
ZINC
ZINC000205775084

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceHealthy Volunteers (HV)2
1TerminatedBasic ScienceHealthy Volunteers (HV)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 Solubility0.0182 mg/mLALOGPS
logP1.82ALOGPS
logP0.67Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)8.01Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area84.66 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity83.71 m3·mol-1Chemaxon
Polarizability30.46 Å3Chemaxon
Number of Rings2Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001l-4192000000-58b4ea605258304fc458
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-97d2213cb680c1f4e4e1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-4059000000-fc1486853f49e4e88b9b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-1019000000-0fd738474fa655f68ce9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9001000000-65b482123a8e37830458
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-0951000000-b29d766d9ed3f0ee1922
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-b735cfb771e95d715f2d
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]-162.50575
predicted
DeepCCS 1.0 (2019)
[M+H]+164.86375
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.13017
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:39 / Updated at June 12, 2020 16:53