JTK-853
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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
- Weight
- Average: 704.639
Monoisotopic: 704.111042069 - Chemical Formula
- C28H23F7N6O4S2
- Synonyms
- Not Available
- External IDs
- JTK 853
- JTK-853
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 57519700
- PubChem Substance
- 347829219
- ChemSpider
- 32701415
- ZINC
- ZINC000098209057
- PDBe Ligand
- JT1
- PDB Entries
- 3vqs
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Hepatitis C Virus Infection, Response to Therapy of 1 1 Terminated Treatment Healthy 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
Property Value Source Water Solubility 0.00358 mg/mL ALOGPS logP 4.78 ALOGPS logP 6.88 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 11.42 Chemaxon pKa (Strongest Basic) 2.29 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 117.62 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 151.78 m3·mol-1 Chemaxon Polarizability 62.13 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 237.9218 predictedDeepCCS 1.0 (2019) [M+H]+ 239.81718 predictedDeepCCS 1.0 (2019) [M+Na]+ 245.4477 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 02:59 / Updated at June 12, 2020 16:53