NAV

JTK-853

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

Identification

Generic Name
JTK-853
DrugBank Accession Number
DB13095
Background

JTK-853 has been used in trials studying the treatment of Hepatitis C Virus Infection, Response to Therapy of.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 704.639
Monoisotopic: 704.111042069
Chemical Formula
C28H23F7N6O4S2
Synonyms
Not Available
External IDs
  • JTK 853
  • JTK-853
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Piperazines
Direct Parent
N-arylpiperazines
Alternative Parents
Alpha amino acids and derivatives / Trifluoromethylbenzenes / Benzenesulfonamides / Benzenesulfonyl compounds / Piperazine carboxamides / Phenoxy compounds / Phenol ethers / Dialkylarylamines / Fluorobenzenes / Organosulfonamides
show 14 more
Substituents
1,3-thiazol-2-amine / Alkyl fluoride / Alkyl halide / Alpha-amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzenesulfonamide
show 34 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
WDX8QQD13B
CAS number
954389-09-4
InChI Key
JQLOVYLALGSISI-HXUWFJFHSA-N
InChI
InChI=1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)/t20-/m1/s1
IUPAC Name
(2R)-4-{5-cyclopropyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl}-N-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}-1-[4-(trifluoromethyl)benzenesulfonyl]piperazine-2-carboxamide
SMILES
FC1=C(OC(F)(F)F)C=CC(CNC(=O)[C@H]2CN(CCN2S(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C2=NC3=C(S2)C=NC(=N3)C2CC2)=C1

References

General References
Not Available
PubChem Compound
57519700
PubChem Substance
347829219
ChemSpider
32701415
ZINC
ZINC000098209057
PDBe Ligand
JT1
PDB Entries
3vqs

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHepatitis C Virus Infection, Response to Therapy of1
1TerminatedTreatmentHealthy 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 Solubility0.00358 mg/mLALOGPS
logP4.78ALOGPS
logP6.88Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)11.42Chemaxon
pKa (Strongest Basic)2.29Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area117.62 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity151.78 m3·mol-1Chemaxon
Polarizability62.13 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
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/MSsplash10-0a4i-0000000900-c1f89ebfc0e29005a141
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0010023900-2524f1354fdacf06e8ea
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000303900-0bcc224b6519992dcb97
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-0000900100-1bc559225480a6448a2a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05ai-0670494800-3c859aa14200b54b8efc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufr-2540923200-6ad58f9a8c5e20b5dab0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-237.9218
predicted
DeepCCS 1.0 (2019)
[M+H]+239.81718
predicted
DeepCCS 1.0 (2019)
[M+Na]+245.4477
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:59 / Updated at June 12, 2020 16:53