NAV

PF-04958242

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

Identification

Generic Name
PF-04958242
DrugBank Accession Number
DB11843
Background

PF-04958242 has been used in trials studying the basic science and treatment of Schizophrenia and Hearing Loss, Sensorineural.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 392.49
Monoisotopic: 392.08644948
Chemical Formula
C18H20N2O4S2
Synonyms
Not Available
External IDs
  • BIIB-104
  • PF-4958242
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenol ethers
Sub Class
Not Available
Direct Parent
Phenol ethers
Alternative Parents
Phenoxy compounds / Alkyl aryl ethers / 2,5-disubstituted thiophenes / Organosulfonamides / Organic sulfonamides / Oxolanes / Heteroaromatic compounds / Aminosulfonyl compounds / Oxacyclic compounds / Nitriles
show 3 more
Substituents
2,5-disubstituted thiophene / Alkyl aryl ether / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Carbonitrile / Cyanide / Dialkyl ether / Ether / Heteroaromatic compound / Hydrocarbon derivative
show 19 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9G1A824CC2
CAS number
1258963-59-5
InChI Key
TTYKUKSFWHEBLI-DLBZAZTESA-N
InChI
InChI=1S/C18H20N2O4S2/c1-12(2)26(21,22)20-16-10-23-11-17(16)24-14-5-3-13(4-6-14)18-8-7-15(9-19)25-18/h3-8,12,16-17,20H,10-11H2,1-2H3/t16-,17+/m0/s1
IUPAC Name
N-[(3S,4S)-4-[4-(5-cyanothiophen-2-yl)phenoxy]oxolan-3-yl]propane-2-sulfonamide
SMILES
CC(C)S(=O)(=O)N[C@H]1COC[C@H]1OC1=CC=C(C=C1)C1=CC=C(S1)C#N

References

General References
Not Available
PubChem Compound
49853967
PubChem Substance
347828187
ChemSpider
32698813
ZINC
ZINC000072316201
PDBe Ligand
XPF
Wikipedia
BIIB-104
PDB Entries
4x48

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentCognitive Impairment Associated With Schizophrenia (CIAS)1
2TerminatedTreatmentCognitive Impairment Associated With Schizophrenia (CIAS)1
1CompletedBasic ScienceHealthy Volunteers (HV)2
1CompletedBasic ScienceSchizophrenia3
1CompletedTreatmentHealthy Volunteers (HV)7

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 Solubility0.0176 mg/mLALOGPS
logP2.42ALOGPS
logP2.72Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.07Chemaxon
pKa (Strongest Basic)-4.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area88.42 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity98.88 m3·mol-1Chemaxon
Polarizability41.04 Å3Chemaxon
Number of Rings3Chemaxon
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/MSsplash10-0006-0019000000-bb71443884f06ec92d7c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-81034167f697caf2d560
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-3497000000-99805b30eb9a7d065288
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9314000000-a39467e3ae603314e9f5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-2192000000-af2cc4d5aa3251cb8cf3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fb9-8159000000-2ee575fb0d585daf21d5
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]-191.7106
predicted
DeepCCS 1.0 (2019)
[M+H]+194.10619
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.15129
predicted
DeepCCS 1.0 (2019)

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